data_303K _chemical_name_mineral ?Erionite? _cell_length_a 13.216723(71) _cell_length_b 13.216723(71) _cell_length_c 15.07704(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2280.837(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23377(13) -0.00099(18) 0.103915(72) 0.992 0.684 Si2 Si 12 0.09349(19) 0.42542(18) 0.25 0.974 0.684 O1 O 24 0.34859(18) 0.02403(21) 0.66234(22) 1 1.045 O2 O 12 0.09775(15) 0.19549(30) 0.12531(26) 1 1.045 O3 O 12 0.12621(16) 0.25242(32) 0.63354(26) 1 1.512 O4 O 12 0.27033(23) 0 0 1 1.045 O5 O 6 0.23123(26) 0.46247(52) 0.25 1 1.512 O6 O 6 0.45887(27) 0.91774(54) 0.25 1 1.512 Ca2 Na 4 0.3333333 0.6666667 0.0989(13) 0.540(14) 16.241 Ca3 Ca 4 0.3333333 0.6666667 0.6964(41) 0.0931(53) 16.241 K1 k 2 0 0 0.25 1 2.847 K2 k 6 0.5 0 0 0.2756(78) 2.847 O7 O 6 0.23853(39) 0.47706(77) 0.75 1.1286(75) 8.12 O8 O 12 0.2709(10) 0.5418(21) 0.0428(18) 0.3455(94) 16.241 O9 O 12 0.4090(22) 0.8179(43) 0.9411(43) 0.295(20) 16.241 O11 O 12 0.41829(62) 0.8366(12) 0.6418(12) 0.715(20) 16.241 O10 O 12 0.2655(17) 0.5309(34) 0.5936(31) 0.246(14) 16.241 O12 O 12 0.45537(78) 0.9107(16) 0.01837(96) 0.709(13) 16.241 data_318K _chemical_name_mineral ?Erionite? _cell_length_a 13.220171(70) _cell_length_b 13.220171(70) _cell_length_c 15.07861(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2282.265(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23378(13) -0.00092(18) 0.104048(71) 0.992 0.704 Si2 Si 12 0.09362(18) 0.42558(18) 0.25 0.974 0.704 O1 O 24 0.34874(18) 0.02396(21) 0.66221(22) 1 1.072 O2 O 12 0.09764(15) 0.19527(30) 0.12516(26) 1 1.072 O3 O 12 0.12638(16) 0.25275(32) 0.63329(26) 1 1.567 O4 O 12 0.27023(22) 0 0 1 1.072 O5 O 6 0.23076(25) 0.46153(51) 0.25 1 1.567 O6 O 6 0.45832(27) 0.91665(54) 0.25 1 1.567 Ca2 Na 4 0.3333333 0.6666667 0.1002(11) 0.567(12) 16.3 Ca3 Ca 4 0.3333333 0.6666667 0.6978(42) 0.0916(52) 16.3 K1 k 2 0 0 0.25 1 2.901 K2 k 6 0.5 0 0 0.2756(76) 2.901 O7 O 6 0.23896(38) 0.47792(76) 0.75 1.1232(76) 8.15 O8 O 12 0.26757(88) 0.5351(18) 0.0394(16) 0.3776(86) 16.3 O9 O 12 0.4101(19) 0.8201(38) 0.9417(40) 0.316(19) 16.3 O11 O 12 0.41928(62) 0.8386(12) 0.6423(11) 0.713(19) 16.3 O10 O 12 0.2650(15) 0.5299(30) 0.5996(29) 0.260(13) 16.3 O12 O 12 0.45550(79) 0.9110(16) 0.01890(97) 0.695(13) 16.3 data_333K _chemical_name_mineral ?Erionite? _cell_length_a 13.215048(71) _cell_length_b 13.215048(71) _cell_length_c 15.07866(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2280.504(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23410(13) -0.00060(18) 0.103962(72) 0.992 0.725 Si2 Si 12 0.09348(19) 0.42541(18) 0.25 0.974 0.725 O1 O 24 0.34878(18) 0.02406(21) 0.66195(22) 1 1.098 O2 O 12 0.09776(15) 0.19551(30) 0.12528(26) 1 1.098 O3 O 12 0.12629(16) 0.25257(32) 0.63278(26) 1 1.613 O4 O 12 0.27072(22) 0 0 1 1.098 O5 O 6 0.23069(26) 0.46138(51) 0.25 1 1.613 O6 O 6 0.45841(27) 0.91682(54) 0.25 1 1.613 Ca2 Na 4 0.3333333 0.6666667 0.1004(12) 0.540(12) 16.36 Ca3 Ca 4 0.3333333 0.6666667 0.6967(37) 0.1039(53) 16.36 K1 k 2 0 0 0.25 1 2.955 K2 k 6 0.5 0 0 0.2981(77) 2.955 O7 O 6 0.23854(38) 0.47708(76) 0.75 1.1136(74) 8.18 O8 O 12 0.26871(89) 0.5374(18) 0.0413(16) 0.3763(89) 16.36 O9 O 12 0.4131(19) 0.8261(38) 0.9427(40) 0.325(19) 16.36 O11 O 12 0.41935(65) 0.8387(13) 0.6439(12) 0.675(19) 16.36 O10 O 12 0.2661(13) 0.5322(27) 0.5955(28) 0.276(12) 16.36 O12 O 12 0.45516(88) 0.9103(18) 0.0194(11) 0.644(14) 16.36 data_348K _chemical_name_mineral ?Erionite? _cell_length_a 13.207950(72) _cell_length_b 13.207950(72) _cell_length_c 15.08086(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2278.387(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23427(13) -0.00041(18) 0.103990(75) 0.992 0.746 Si2 Si 12 0.09306(19) 0.42513(19) 0.25 0.974 0.746 O1 O 24 0.34884(18) 0.02387(21) 0.66256(22) 1 1.124 O2 O 12 0.09820(15) 0.19640(30) 0.12502(26) 1 1.124 O3 O 12 0.12629(16) 0.25258(32) 0.63244(27) 1 1.659 O4 O 12 0.27063(23) 0 0 1 1.124 O5 O 6 0.23057(26) 0.46114(53) 0.25 1 1.659 O6 O 6 0.45798(28) 0.91596(55) 0.25 1 1.659 Ca2 Na 4 0.3333333 0.6666667 0.0980(14) 0.503(14) 16.419 Ca3 Ca 4 0.3333333 0.6666667 0.6961(37) 0.1058(52) 16.419 K1 k 2 0 0 0.25 1 3.009 K2 k 6 0.5 0 0 0.3012(86) 3.009 O7 O 6 0.23906(39) 0.47812(78) 0.75 1.0948(74) 8.21 O8 O 12 0.2702(10) 0.5404(21) 0.0451(19) 0.3506(98) 16.419 O9 O 12 0.4150(21) 0.8300(42) 0.9548(38) 0.320(17) 16.419 O11 O 12 0.41828(65) 0.8366(13) 0.6437(11) 0.669(15) 16.419 O10 O 12 0.2662(12) 0.5324(25) 0.5873(28) 0.289(12) 16.419 O12 O 12 0.4583(10) 0.9167(21) 0.0209(13) 0.596(17) 16.419 data_363K _chemical_name_mineral ?Erionite? _cell_length_a 13.200200(73) _cell_length_b 13.200200(73) _cell_length_c 15.08415(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2276.211(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23467(14) -0.00022(19) 0.103910(77) 0.992 0.766 Si2 Si 12 0.09296(19) 0.42502(19) 0.25 0.974 0.766 O1 O 24 0.34872(19) 0.02352(22) 0.66287(22) 1 1.15 O2 O 12 0.09841(15) 0.19682(31) 0.12484(27) 1 1.15 O3 O 12 0.12646(16) 0.25292(32) 0.63242(27) 1 1.705 O4 O 12 0.27100(23) 0 0 1 1.15 O5 O 6 0.23022(27) 0.46044(53) 0.25 1 1.705 O6 O 6 0.45799(29) 0.91598(57) 0.25 1 1.705 Ca2 Na 4 0.3333333 0.6666667 0.0965(16) 0.469(15) 16.479 Ca3 Ca 4 0.3333333 0.6666667 0.6943(35) 0.1146(54) 16.479 K1 k 2 0 0 0.25 1 3.063 K2 k 6 0.5 0 0 0.3043(96) 3.063 O7 O 6 0.23936(40) 0.47872(79) 0.75 1.0740(76) 8.24 O8 O 12 0.2713(12) 0.5425(23) 0.0472(21) 0.333(10) 16.479 O9 O 12 0.4163(23) 0.8326(46) 0.9617(38) 0.313(18) 16.479 O11 O 12 0.41921(69) 0.8384(14) 0.6447(11) 0.629(14) 16.479 O10 O 12 0.2682(11) 0.5364(23) 0.5839(28) 0.301(12) 16.479 O12 O 12 0.4612(12) 0.9225(24) 0.0209(14) 0.551(20) 16.479 data_378K _chemical_name_mineral ?Erionite? _cell_length_a 13.192110(69) _cell_length_b 13.192110(69) _cell_length_c 15.08750(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2273.927(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23467(13) -0.00052(18) 0.103700(74) 0.992 0.787 Si2 Si 12 0.09271(18) 0.42486(19) 0.25 0.974 0.787 O1 O 24 0.34879(18) 0.02339(21) 0.66323(20) 1 1.177 O2 O 12 0.09889(15) 0.19778(30) 0.12491(26) 1 1.177 O3 O 12 0.12602(16) 0.25204(32) 0.63190(26) 1 1.752 O4 O 12 0.27148(23) 0 0 1 1.177 O5 O 6 0.23039(26) 0.46078(52) 0.25 1 1.752 O6 O 6 0.45715(28) 0.91430(55) 0.25 1 1.752 Ca2 Na 4 0.3333333 0.6666667 0.0942(17) 0.445(17) 16.538 Ca3 Ca 4 0.3333333 0.6666667 0.7056(43) 0.0925(53) 16.538 K1 k 2 0 0 0.25 1 3.117 K2 k 6 0.5 0 0 0.284(13) 3.117 O7 O 6 0.23781(41) 0.47562(81) 0.75 1.0261(74) 8.269 O8 O 12 0.2734(15) 0.5468(29) 0.0499(26) 0.272(11) 16.538 O9 O 12 0.4363(12) 0.8726(23) 1.0095(18) 0.516(15) 16.538 O11 O 12 0.41291(75) 0.8258(15) 0.6474(10) 0.6327(94) 16.538 O10 O 12 0.26914(85) 0.5383(17) 0.5752(22) 0.3590(93) 16.538 O12 O 12 0.5117(24) 1.0234(49) 0.0391(36) 0.317(27) 16.538 data_393K _chemical_name_mineral ?Erionite? _cell_length_a 13.184680(69) _cell_length_b 13.184680(69) _cell_length_c 15.09229(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2272.086(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23500(13) -0.00016(17) 0.103613(75) 0.992 0.808 Si2 Si 12 0.09226(18) 0.42460(19) 0.25 0.974 0.808 O1 O 24 0.34913(18) 0.02351(21) 0.66297(20) 1 1.203 O2 O 12 0.09952(15) 0.19903(30) 0.12442(26) 1 1.203 O3 O 12 0.12586(16) 0.25172(32) 0.63168(26) 1 1.798 O4 O 12 0.27207(23) 0 0 1 1.203 O5 O 6 0.23056(26) 0.46111(52) 0.25 1 1.798 O6 O 6 0.45682(28) 0.91364(56) 0.25 1 1.798 Ca2 Na 4 0.3333333 0.6666667 0.0939(16) 0.451(14) 16.597 Ca3 Ca 4 0.3333333 0.6666667 0.7112(45) 0.0941(52) 16.597 K1 k 2 0 0 0.25 1 3.171 K2 k 6 0.5 0 0 0.290(14) 3.171 O7 O 6 0.23756(42) 0.47512(84) 0.75 0.9928(73) 8.298 O8 O 12 0.2706(13) 0.5413(27) 0.0406(28) 0.256(11) 16.597 O9 O 12 0.4349(14) 0.8698(27) 1.0124(20) 0.449(15) 16.597 O11 O 12 0.41375(81) 0.8275(16) 0.6470(11) 0.5918(96) 16.597 O10 O 12 0.27360(88) 0.5472(18) 0.5796(25) 0.3240(96) 16.597 O12 O 12 0.5139(22) 1.0278(44) 0.0378(34) 0.340(28) 16.597 data_408K _chemical_name_mineral ?Erionite? _cell_length_a 13.177219(68) _cell_length_b 13.177219(68) _cell_length_c 15.09677(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2270.190(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23522(13) 0.00012(17) 0.103450(77) 0.992 0.829 Si2 Si 12 0.09195(19) 0.42384(19) 0.25 0.974 0.829 O1 O 24 0.34903(19) 0.02314(20) 0.66274(20) 1 1.229 O2 O 12 0.09977(15) 0.19954(31) 0.12471(26) 1 1.229 O3 O 12 0.12586(16) 0.25172(33) 0.63140(26) 1 1.844 O4 O 12 0.27266(24) 0 0 1 1.229 O5 O 6 0.23003(26) 0.46006(51) 0.25 1 1.844 O6 O 6 0.45624(29) 0.91248(58) 0.25 1 1.844 Ca2 Na 4 0.3333333 0.6666667 0.0981(17) 0.438(13) 16.657 Ca3 Ca 4 0.3333333 0.6666667 0.7129(44) 0.0997(53) 16.657 K1 k 2 0 0 0.25 1 3.225 K2 k 6 0.5 0 0 0.280(14) 3.225 O7 O 6 0.23692(42) 0.47384(84) 0.75 0.9565(74) 8.328 O8 O 12 0.2706(15) 0.5411(30) 0.0370(33) 0.225(12) 16.657 O9 O 12 0.4329(15) 0.8658(31) 1.0158(22) 0.411(15) 16.657 O11 O 12 0.41203(88) 0.8241(18) 0.6485(12) 0.5404(99) 16.657 O10 O 12 0.27339(99) 0.5468(20) 0.5778(30) 0.2896(99) 16.657 O12 O 12 0.5158(19) 1.0317(38) 0.0358(29) 0.397(28) 16.657 data_423K _chemical_name_mineral ?Erionite? _cell_length_a 13.170880(68) _cell_length_b 13.170880(68) _cell_length_c 15.10169(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2268.745(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23537(13) -0.00012(18) 0.103330(77) 0.992 0.849 Si2 Si 12 0.09161(18) 0.42391(19) 0.25 0.974 0.849 O1 O 24 0.34896(19) 0.02285(21) 0.66245(20) 1 1.255 O2 O 12 0.09971(15) 0.19942(31) 0.12407(27) 1 1.255 O3 O 12 0.12581(17) 0.25162(33) 0.63130(27) 1 1.89 O4 O 12 0.27270(24) 0 0 1 1.255 O5 O 6 0.22921(25) 0.45842(51) 0.25 1 1.89 O6 O 6 0.45612(29) 0.91224(57) 0.25 1 1.89 Ca2 Na 4 0.3333333 0.6666667 0.0994(17) 0.429(12) 16.716 Ca3 Ca 4 0.3333333 0.6666667 0.7178(52) 0.0920(53) 16.716 K1 k 2 0 0 0.25 1 3.279 K2 k 6 0.5 0 0 0.276(14) 3.279 O7 O 6 0.23641(44) 0.47282(88) 0.75 0.8936(74) 8.358 O8 O 12 0.2688(14) 0.5376(29) 0.0318(33) 0.217(11) 16.716 O9 O 12 0.4341(16) 0.8681(33) 1.0156(23) 0.385(15) 16.716 O11 O 12 0.41406(97) 0.8281(19) 0.6516(13) 0.4764(96) 16.716 O10 O 12 0.27616(95) 0.5523(19) 0.5819(29) 0.2901(99) 16.716 O12 O 12 0.5140(20) 1.0280(40) 0.0335(29) 0.398(28) 16.716 data_438K _chemical_name_mineral ?Erionite? _cell_length_a 13.166490(68) _cell_length_b 13.166490(68) _cell_length_c 15.10580(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2267.850(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23552(13) 0.00002(18) 0.103230(77) 0.992 0.87 Si2 Si 12 0.09160(19) 0.42376(19) 0.25 0.974 0.87 O1 O 24 0.34909(20) 0.02274(21) 0.66245(20) 1 1.282 O2 O 12 0.09976(16) 0.19952(31) 0.12390(27) 1 1.282 O3 O 12 0.12617(17) 0.25234(34) 0.63090(28) 1 1.936 O4 O 12 0.27341(25) 0 0 1 1.282 O5 O 6 0.22859(25) 0.45718(51) 0.25 1 1.936 O6 O 6 0.45555(29) 0.91110(58) 0.25 1 1.936 Ca2 Na 4 0.3333333 0.6666667 0.1005(18) 0.400(13) 16.776 Ca3 Ca 4 0.3333333 0.6666667 0.7169(51) 0.0917(51) 16.776 K1 k 2 0 0 0.25 1 3.333 K2 k 6 0.5 0 0 0.322(14) 3.333 O7 O 6 0.23632(48) 0.47264(96) 0.75 0.8094(77) 8.388 O8 O 12 0.2722(15) 0.5445(30) 0.0317(36) 0.205(11) 16.776 O9 O 12 0.4409(17) 0.8817(33) 1.0135(25) 0.392(17) 16.776 O11 O 12 0.4168(11) 0.8335(23) 0.6547(16) 0.4027(94) 16.776 O10 O 12 0.27528(99) 0.5506(20) 0.5821(29) 0.2885(98) 16.776 O12 O 12 0.5122(26) 1.0243(52) 0.0399(40) 0.308(30) 16.776 data_453K _chemical_name_mineral ?Erionite? _cell_length_a 13.162010(68) _cell_length_b 13.162010(68) _cell_length_c 15.10628(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2266.379(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23553(14) -0.00034(18) 0.103100(78) 0.992 0.891 Si2 Si 12 0.09144(19) 0.42367(20) 0.25 0.974 0.891 O1 O 24 0.34946(20) 0.02274(22) 0.66195(20) 1 1.308 O2 O 12 0.09980(16) 0.19960(32) 0.12370(28) 1 1.308 O3 O 12 0.12616(17) 0.25232(34) 0.63096(29) 1 1.982 O4 O 12 0.27361(25) 0 0 1 1.308 O5 O 6 0.22829(25) 0.45658(51) 0.25 1 1.982 O6 O 6 0.45578(29) 0.91156(57) 0.25 1 1.982 Ca2 Na 4 0.3333333 0.6666667 0.1018(19) 0.382(13) 16.835 Ca3 Ca 4 0.3333333 0.6666667 0.7181(59) 0.0798(50) 16.835 K1 k 2 0 0 0.25 1 3.387 K2 k 6 0.5 0 0 0.325(15) 3.387 O7 O 6 0.23539(55) 0.4708(11) 0.75 0.6980(77) 8.418 O8 O 12 0.2724(17) 0.5448(34) 0.0314(42) 0.176(11) 16.835 O9 O 12 0.4440(18) 0.8880(36) 1.0129(27) 0.377(18) 16.835 O11 O 12 0.4202(14) 0.8404(27) 0.6613(20) 0.3162(90) 16.835 O10 O 12 0.2757(10) 0.5514(20) 0.5819(28) 0.2925(94) 16.835 O12 O 12 0.5094(27) 1.0188(54) 0.0408(40) 0.319(31) 16.835 data_468K _chemical_name_mineral ?Erionite? _cell_length_a 13.159250(68) _cell_length_b 13.159250(68) _cell_length_c 15.10474(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2265.198(29) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23589(14) 0.00018(18) 0.102930(79) 0.992 0.911 Si2 Si 12 0.09140(19) 0.42329(20) 0.25 0.974 0.911 O1 O 24 0.34986(21) 0.02306(22) 0.66198(21) 1 1.334 O2 O 12 0.10001(17) 0.20002(34) 0.12333(29) 1 1.334 O3 O 12 0.12577(18) 0.25154(36) 0.63114(30) 1 2.028 O4 O 12 0.27409(26) 0 0 1 1.334 O5 O 6 0.22875(26) 0.45750(52) 0.25 1 2.028 O6 O 6 0.45623(29) 0.91246(58) 0.25 1 2.028 Ca2 Na 4 0.3333333 0.6666667 0.1020(20) 0.357(14) 16.894 Ca3 Ca 4 0.3333333 0.6666667 0.7269(96) 0.0625(49) 16.894 K1 k 2 0 0 0.25 1 3.441 K2 k 6 0.5 0 0 0.339(15) 3.441 O7 O 6 0.23408(69) 0.4682(14) 0.75 0.5682(79) 8.447 O8 O 12 0.2723(18) 0.5446(36) 0.0313(43) 0.171(11) 16.894 O9 O 12 0.4491(22) 0.8983(43) 1.0124(33) 0.356(23) 16.894 O11 O 12 0.4232(16) 0.8463(33) 0.6646(24) 0.2604(91) 16.894 O10 O 12 0.2759(12) 0.5517(24) 0.5837(33) 0.2498(94) 16.894 O12 O 12 0.5090(30) 1.0181(59) 0.0402(42) 0.331(36) 16.894 data_483K _chemical_name_mineral ?Erionite? _cell_length_a 13.157280(69) _cell_length_b 13.157280(69) _cell_length_c 15.10321(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2264.290(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23596(14) 0.00023(19) 0.102840(81) 0.992 0.932 Si2 Si 12 0.09127(20) 0.42284(20) 0.25 0.974 0.932 O1 O 24 0.35024(22) 0.02339(22) 0.66157(21) 1 1.36 O2 O 12 0.10002(18) 0.20004(37) 0.12304(30) 1 1.36 O3 O 12 0.12574(19) 0.25148(38) 0.63139(31) 1 2.074 O4 O 12 0.27418(27) 0 0 1 1.36 O5 O 6 0.22897(27) 0.45794(53) 0.25 1 2.074 O6 O 6 0.45615(30) 0.91230(59) 0.25 1 2.074 Ca2 Na 4 0.3333333 0.6666667 0.1041(22) 0.338(13) 16.954 Ca3 Ca 4 0.3333333 0.6666667 0.756(38) 0.0540(46) 16.954 K1 k 2 0 0 0.25 1 3.495 K2 k 6 0.5 0 0 0.365(15) 3.495 O7 O 6 0.23336(85) 0.4667(17) 0.75 0.4648(79) 8.477 O8 O 12 0.2714(19) 0.5428(39) 0.0316(47) 0.157(11) 16.954 O9 O 12 0.4544(26) 0.9088(53) 1.0146(40) 0.347(30) 16.954 O11 O 12 0.4319(20) 0.8638(41) 0.6724(31) 0.1978(89) 16.954 O10 O 12 0.2768(14) 0.5536(27) 0.5851(35) 0.2288(88) 16.954 O12 O 12 0.5093(34) 1.0186(68) 0.0423(51) 0.313(42) 16.954 data_498K _chemical_name_mineral ?Erionite? _cell_length_a 13.156010(69) _cell_length_b 13.156010(69) _cell_length_c 15.10246(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2263.741(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23608(14) 0.00028(18) 0.102726(81) 0.992 0.953 Si2 Si 12 0.09125(19) 0.42284(21) 0.25 0.974 0.953 O1 O 24 0.35044(22) 0.02356(22) 0.66139(21) 1 1.387 O2 O 12 0.10017(20) 0.20034(39) 0.12290(30) 1 1.387 O3 O 12 0.12583(19) 0.25166(38) 0.63147(31) 1 2.12 O4 O 12 0.27463(27) 0 0 1 1.387 O5 O 6 0.22848(27) 0.45696(54) 0.25 1 2.12 O6 O 6 0.45560(29) 0.91120(59) 0.25 1 2.12 Ca2 Na 4 0.3333333 0.6666667 0.1022(22) 0.329(13) 17.013 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0899(73) 17.013 K1 k 2 0 0 0.25 1 3.549 K2 k 6 0.5 0 0 0.396(15) 3.549 O7 O 6 0.2338(10) 0.4675(21) 0.75 0.3815(80) 8.507 O8 O 12 0.2718(21) 0.5436(43) 0.0248(55) 0.139(11) 17.013 O9 O 12 0.4576(30) 0.9152(61) 1.0168(43) 0.333(34) 17.013 O11 O 12 0.4360(24) 0.8720(48) 0.6821(38) 0.1588(84) 17.013 O10 O 12 0.2748(15) 0.5496(30) 0.5874(39) 0.1948(88) 17.013 O12 O 12 0.5102(37) 1.0204(74) 0.0441(59) 0.292(45) 17.013 data_513K _chemical_name_mineral ?Erionite? _cell_length_a 13.154410(70) _cell_length_b 13.154410(70) _cell_length_c 15.10136(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2263.025(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23635(15) 0.00043(19) 0.102660(83) 0.992 0.973 Si2 Si 12 0.09134(20) 0.42267(21) 0.25 0.974 0.973 O1 O 24 0.35019(23) 0.02363(23) 0.66151(21) 1 1.413 O2 O 12 0.10009(22) 0.20018(43) 0.12265(31) 1 1.413 O3 O 12 0.12542(20) 0.25084(40) 0.63143(32) 1 2.166 O4 O 12 0.27484(28) 0 0 1 1.413 O5 O 6 0.22868(28) 0.45736(55) 0.25 1 2.166 O6 O 6 0.45603(30) 0.91206(60) 0.25 1 2.166 Ca2 Na 4 0.3333333 0.6666667 0.1045(22) 0.317(13) 17.073 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0949(73) 17.073 K1 k 2 0 0 0.25 1 3.603 K2 k 6 0.5 0 0 0.414(15) 3.603 O7 O 6 0.2310(13) 0.4620(25) 0.75 0.3233(79) 8.537 O8 O 12 0.2683(30) 0.5366(59) 0.0306(73) 0.109(11) 17.073 O9 O 12 0.4596(34) 0.9192(69) 1.0145(48) 0.323(39) 17.073 O11 O 12 0.4345(28) 0.8690(57) 0.6871(44) 0.1376(81) 17.073 O10 O 12 0.2733(19) 0.5466(37) 0.5794(48) 0.1695(96) 17.073 O12 O 12 0.5085(38) 1.0170(77) 0.0472(60) 0.298(47) 17.073 data_528K _chemical_name_mineral ?Erionite? _cell_length_a 13.152991(70) _cell_length_b 13.152991(70) _cell_length_c 15.10123(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2262.518(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23643(15) 0.00059(19) 0.102551(84) 0.992 0.994 Si2 Si 12 0.09146(20) 0.42270(21) 0.25 0.974 0.994 O1 O 24 0.35057(23) 0.02402(22) 0.66135(21) 1 1.439 O2 O 12 0.10024(23) 0.20047(45) 0.12265(31) 1 1.439 O3 O 12 0.12510(21) 0.25020(41) 0.63109(32) 1 2.212 O4 O 12 0.27515(28) 0 0 1 1.439 O5 O 6 0.22887(28) 0.45773(56) 0.25 1 2.212 O6 O 6 0.45618(30) 0.91236(60) 0.25 1 2.212 Ca2 Na 4 0.3333333 0.6666667 0.1048(25) 0.289(14) 17.132 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0910(69) 17.132 K1 k 2 0 0 0.25 1 3.657 K2 k 6 0.5 0 0 0.431(15) 3.657 O7 O 6 0.2291(14) 0.4582(29) 0.75 0.2845(76) 8.566 O8 O 12 0.2680(36) 0.5359(72) 0.0375(82) 0.097(12) 17.132 O9 O 12 0.4612(41) 0.9224(82) 1.0149(58) 0.293(44) 17.132 O11 O 12 0.4378(29) 0.8755(58) 0.6857(44) 0.1331(82) 17.132 O10 O 12 0.2745(22) 0.5489(43) 0.5738(53) 0.1510(96) 17.132 O12 O 12 0.5076(42) 1.0152(85) 0.0454(63) 0.295(53) 17.132 data_543K _chemical_name_mineral ?Erionite? _cell_length_a 13.151851(70) _cell_length_b 13.151851(70) _cell_length_c 15.10183(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2262.216(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23646(15) 0.00048(19) 0.102450(85) 0.992 1.015 Si2 Si 12 0.09149(20) 0.42257(21) 0.25 0.974 1.015 O1 O 24 0.35074(23) 0.02410(22) 0.66121(22) 1 1.465 O2 O 12 0.10028(24) 0.20056(49) 0.12238(31) 1 1.465 O3 O 12 0.12508(21) 0.25016(43) 0.63182(32) 1 2.258 O4 O 12 0.27488(28) 0 0 1 1.465 O5 O 6 0.22919(28) 0.45838(56) 0.25 1 2.258 O6 O 6 0.45602(31) 0.91204(62) 0.25 1 2.258 Ca2 Na 4 0.3333333 0.6666667 0.1053(28) 0.262(14) 17.191 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0842(71) 17.191 K1 k 2 0 0 0.25 1 3.711 K2 k 6 0.5 0 0 0.439(15) 3.711 O7 O 6 0.2296(16) 0.4592(32) 0.75 0.2558(79) 8.596 O8 O 12 0.2708(34) 0.5416(67) 0.0287(84) 0.094(11) 17.191 O9 O 12 0.4608(44) 0.9216(88) 1.0138(62) 0.270(42) 17.191 O11 O 12 0.4413(32) 0.8827(64) 0.7074(59) 0.1087(71) 17.191 O10 O 12 0.2754(26) 0.5507(53) 0.5826(64) 0.1218(91) 17.191 O12 O 12 0.5062(39) 1.0123(77) 0.0473(56) 0.322(51) 17.191 data_558K _chemical_name_mineral ?Erionite? _cell_length_a 13.150282(69) _cell_length_b 13.150282(69) _cell_length_c 15.10162(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2261.644(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23639(15) 0.00045(19) 0.102490(86) 0.992 1.036 Si2 Si 12 0.09134(20) 0.42251(21) 0.25 0.974 1.036 O1 O 24 0.35097(23) 0.02378(22) 0.66139(22) 1 1.492 O2 O 12 0.09984(26) 0.19968(51) 0.12195(31) 1 1.492 O3 O 12 0.12492(22) 0.24983(44) 0.63151(32) 1 2.304 O4 O 12 0.27558(28) 0 0 1 1.492 O5 O 6 0.22850(28) 0.45701(57) 0.25 1 2.304 O6 O 6 0.45599(32) 0.91197(64) 0.25 1 2.304 Ca2 Na 4 0.3333333 0.6666667 0.1071(27) 0.255(12) 17.251 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0862(68) 17.251 K1 k 2 0 0 0.25 1 3.765 K2 k 6 0.5 0 0 0.453(15) 3.765 O7 O 6 0.2281(17) 0.4561(33) 0.75 0.2441(77) 8.626 O8 O 12 0.2648(44) 0.5296(89) 0.033(10) 0.076(11) 17.251 O9 O 12 0.4583(45) 0.9167(90) 1.0096(70) 0.241(37) 17.251 O11 O 12 0.4449(35) 0.8899(69) 0.7045(61) 0.1020(72) 17.251 O10 O 12 0.2762(29) 0.5525(57) 0.5772(67) 0.1142(93) 17.251 O12 O 12 0.5040(37) 1.0081(75) 0.0464(50) 0.340(47) 17.251 data_573K _chemical_name_mineral ?Erionite? _cell_length_a 13.149392(69) _cell_length_b 13.149392(69) _cell_length_c 15.10334(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2261.596(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23665(15) 0.00052(20) 0.102411(86) 0.992 1.056 Si2 Si 12 0.09176(20) 0.42270(22) 0.25 0.974 1.056 O1 O 24 0.35073(24) 0.02385(22) 0.66168(22) 1 1.518 O2 O 12 0.09957(26) 0.19914(53) 0.12208(31) 1 1.518 O3 O 12 0.12483(22) 0.24965(45) 0.63133(33) 1 2.35 O4 O 12 0.27554(29) 0 0 1 1.518 O5 O 6 0.22868(28) 0.45735(57) 0.25 1 2.35 O6 O 6 0.45606(32) 0.91211(63) 0.25 1 2.35 Ca2 Na 4 0.3333333 0.6666667 0.1084(26) 0.250(10) 17.31 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0856(67) 17.31 K1 k 2 0 0 0.25 1 3.765 K2 k 6 0.5 0 0 0.460(15) 3.765 O7 O 6 0.2282(17) 0.4564(35) 0.75 0.2284(73) 8.655 O8 O 12 0.2527(68) 0.505(14) 0.028(15) 0.058(11) 17.31 O9 O 12 0.4586(50) 0.917(10) 1.0135(78) 0.217(38) 17.31 O11 O 12 0.4481(35) 0.8962(70) 0.7143(75) 0.0936(70) 17.31 O10 O 12 0.2821(39) 0.5642(79) 0.5684(80) 0.091(11) 17.31 O12 O 12 0.5082(32) 1.0164(64) 0.0463(50) 0.362(48) 17.31 data_588K _chemical_name_mineral ?Erionite? _cell_length_a 13.147653(70) _cell_length_b 13.147653(70) _cell_length_c 15.10425(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2261.134(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23680(15) 0.00059(21) 0.102379(89) 0.992 1.077 Si2 Si 12 0.09178(21) 0.42260(23) 0.25 0.974 1.077 O1 O 24 0.35063(25) 0.02390(23) 0.66143(23) 1 1.544 O2 O 12 0.09945(27) 0.19891(53) 0.12198(31) 1 1.544 O3 O 12 0.12473(23) 0.24947(46) 0.63150(33) 1 2.396 O4 O 12 0.27523(29) 0 0 1 1.544 O5 O 6 0.22854(29) 0.45707(58) 0.25 1 2.396 O6 O 6 0.45580(34) 0.91160(68) 0.25 1 2.396 Ca2 Na 4 0.3333333 0.6666667 0.1114(28) 0.2314(87) 17.37 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0844(63) 17.37 K1 k 2 0 0 0.25 1 3.765 K2 k 6 0.5 0 0 0.453(15) 3.765 O7 O 6 0.2279(19) 0.4558(38) 0.75 0.2123(74) 8.685 O8 O 12 0.2344(91) 0.469(18) 0.032(16) 0.0475(89) 17.37 O9 O 12 0.4607(59) 0.921(12) 1.005(10) 0.207(46) 17.37 O11 O 12 0.4515(34) 0.9030(68) 0.741(26) 0.0893(67) 17.37 O10 O 12 0.2847(49) 0.5695(98) 0.5575(66) 0.082(11) 17.37 O12 O 12 0.5052(38) 1.0104(76) 0.0474(49) 0.379(53) 17.37 data_603K _chemical_name_mineral ?Erionite? _cell_length_a 13.145751(69) _cell_length_b 13.145751(69) _cell_length_c 15.10490(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2260.577(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23669(16) 0.00051(22) 0.102322(89) 0.992 1.097 Si2 Si 12 0.09172(21) 0.42241(22) 0.25 0.974 1.097 O1 O 24 0.35077(24) 0.02417(23) 0.66159(25) 1 1.57 O2 O 12 0.09885(26) 0.19769(52) 0.12187(32) 1 1.57 O3 O 12 0.12464(22) 0.24928(45) 0.63176(34) 1 2.442 O4 O 12 0.27581(28) 0 0 1 1.57 O5 O 6 0.22882(29) 0.45763(57) 0.25 1 2.442 O6 O 6 0.45525(33) 0.91049(67) 0.25 1 2.442 Ca2 Na 4 0.3333333 0.6666667 0.1066(28) 0.2293(78) 17.429 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0845(58) 17.429 K1 k 2 0 0 0.25 1 3.819 K2 k 6 0.5 0 0 0.459(15) 3.819 O7 O 6 0.2260(20) 0.4520(40) 0.75 0.2002(74) 8.715 O8 O 12 0.194(10) 0.387(20) 0.040(16) 0.0393(80) 17.429 O9 O 12 0.4628(68) 0.926(14) 1.009(11) 0.195(51) 17.429 O11 O 12 0.4561(32) 0.9122(63) 0.747(84) 0.0930(67) 17.429 O10 O 12 0.2782(38) 0.5564(76) 0.5555(64) 0.0814(79) 17.429 O12 O 12 0.5055(36) 1.0110(73) 0.0474(51) 0.388(57) 17.429 data_618K _chemical_name_mineral ?Erionite? _cell_length_a 13.144943(71) _cell_length_b 13.144943(71) _cell_length_c 15.10749(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2260.686(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23656(16) 0.00015(20) 0.102344(90) 0.992 1.118 Si2 Si 12 0.09163(21) 0.42238(23) 0.25 0.974 1.118 O1 O 24 0.35042(24) 0.02411(23) 0.66134(23) 1 1.597 O2 O 12 0.09928(26) 0.19856(52) 0.12172(32) 1 1.597 O3 O 12 0.12460(23) 0.24920(45) 0.63091(33) 1 2.488 O4 O 12 0.27587(29) 0 0 1 1.597 O5 O 6 0.22890(29) 0.45779(59) 0.25 1 2.488 O6 O 6 0.45590(34) 0.91180(69) 0.25 1 2.488 Ca2 Na 4 0.3333333 0.6666667 0.1154(32) 0.1992(71) 17.488 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0922(57) 17.488 K1 k 2 0 0 0.25 1 3.873 K2 k 6 0.5 0 0 0.458(16) 3.873 O7 O 6 0.2235(21) 0.4469(42) 0.75 0.1910(74) 8.744 O9 O 12 0.4617(69) 0.923(14) 1.0173(90) 0.191(49) 17.488 O11 O 12 0.4546(39) 0.9091(78) 0.736(19) 0.0804(68) 17.488 O10 O 12 0.2699(27) 0.5398(55) 0.5386(62) 0.0839(59) 17.488 O12 O 12 0.5036(37) 1.0071(73) 0.0457(47) 0.393(58) 17.488 data_633K _chemical_name_mineral ?Erionite? _cell_length_a 13.143830(70) _cell_length_b 13.143830(70) _cell_length_c 15.10835(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2260.433(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23663(16) 0.00031(20) 0.102260(89) 0.992 1.139 Si2 Si 12 0.09173(21) 0.42240(23) 0.25 0.974 1.139 O1 O 24 0.35061(24) 0.02422(22) 0.66128(23) 1 1.623 O2 O 12 0.09887(25) 0.19774(51) 0.12137(31) 1 1.623 O3 O 12 0.12450(22) 0.24900(45) 0.63153(32) 1 2.534 O4 O 12 0.27594(29) 0 0 1 1.623 O5 O 6 0.22875(29) 0.45750(58) 0.25 1 2.534 O6 O 6 0.45560(34) 0.91120(69) 0.25 1 2.534 Ca2 Na 4 0.3333333 0.6666667 0.1159(36) 0.1728(71) 17.548 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0776(57) 17.548 K1 k 2 0 0 0.25 1 3.927 K2 k 6 0.5 0 0 0.457(16) 3.927 O7 O 6 0.2255(22) 0.4510(45) 0.75 0.1789(73) 8.774 O9 O 12 0.4632(77) 0.926(15) 1.016(10) 0.186(56) 17.548 O11 O 12 0.4563(33) 0.9125(67) 0.744(41) 0.0906(66) 17.548 O10 O 12 0.2711(30) 0.5422(60) 0.5384(69) 0.0752(58) 17.548 O12 O 12 0.5033(38) 1.0066(76) 0.0452(49) 0.401(64) 17.548 data_648K _chemical_name_mineral ?Erionite? _cell_length_a 13.141881(71) _cell_length_b 13.141881(71) _cell_length_c 15.10923(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.894(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23674(16) 0.00045(20) 0.102261(92) 0.992 1.16 Si2 Si 12 0.09194(21) 0.42265(24) 0.25 0.974 1.16 O1 O 24 0.35045(24) 0.02440(23) 0.66131(24) 1 1.649 O2 O 12 0.09840(24) 0.19679(49) 0.12102(32) 1 1.649 O3 O 12 0.12430(22) 0.24860(45) 0.63139(34) 1 2.58 O4 O 12 0.27588(29) 0 0 1 1.649 O5 O 6 0.22833(30) 0.45665(61) 0.25 1 2.58 O6 O 6 0.45602(36) 0.91205(71) 0.25 1 2.58 Ca2 Na 4 0.3333333 0.6666667 0.1187(44) 0.1532(84) 17.607 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0701(56) 17.607 K1 k 2 0 0 0.25 1 3.981 K2 k 6 0.5 0 0 0.461(16) 3.981 O7 O 6 0.2248(25) 0.4496(49) 0.75 0.1641(76) 8.804 O9 O 12 0.467(10) 0.933(20) 1.012(14) 0.172(76) 17.607 O11 O 12 0.4579(37) 0.9158(74) 0.743(35) 0.0841(67) 17.607 O10 O 12 0.2668(54) 0.534(11) 0.510(13) 0.0443(64) 17.607 O12 O 12 0.5040(44) 1.0079(87) 0.0449(58) 0.407(82) 17.607 data_663K _chemical_name_mineral ?Erionite? _cell_length_a 13.140630(71) _cell_length_b 13.140630(71) _cell_length_c 15.10972(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.537(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23671(15) 0.00052(18) 0.102319(91) 0.992 1.18 Si2 Si 12 0.09205(21) 0.42273(23) 0.25 0.974 1.18 O1 O 24 0.35060(24) 0.02447(23) 0.66156(23) 1 1.675 O2 O 12 0.09785(21) 0.19570(43) 0.12058(32) 1 1.675 O3 O 12 0.12391(21) 0.24782(42) 0.63099(33) 1 2.626 O4 O 12 0.27675(29) 0 0 1 1.675 O5 O 6 0.22830(29) 0.45660(59) 0.25 1 2.626 O6 O 6 0.45566(34) 0.91131(68) 0.25 1 2.626 Ca2 Na 4 0.3333333 0.6666667 0.1052(37) 0.1557(54) 17.667 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0656(57) 17.667 K1 k 2 0 0 0.25 1 3.981 K2 k 6 0.5 0 0 0.483(16) 3.981 O7 O 6 0.2254(27) 0.4508(54) 0.75 0.1481(75) 8.834 O9 O 12 0.4579(70) 0.916(14) 0.995(12) 0.149(38) 17.667 O11 O 12 0.4552(34) 0.9105(69) 0.754(66) 0.0882(65) 17.667 O12 O 12 0.5001(33) 1.0003(66) 0.0472(40) 0.429(47) 17.667 data_678K _chemical_name_mineral ?Erionite? _cell_length_a 13.140182(70) _cell_length_b 13.140182(70) _cell_length_c 15.11246(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.793(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23680(15) 0.00045(18) 0.102230(91) 0.992 1.201 Si2 Si 12 0.09215(21) 0.42299(23) 0.25 0.974 1.201 O1 O 24 0.35055(24) 0.02447(23) 0.66168(23) 1 1.702 O2 O 12 0.09777(21) 0.19554(42) 0.12086(32) 1 1.702 O3 O 12 0.12387(21) 0.24774(42) 0.63107(34) 1 2.673 O4 O 12 0.27657(29) 0 0 1 1.702 O5 O 6 0.22827(29) 0.45654(59) 0.25 1 2.673 O6 O 6 0.45608(35) 0.91216(69) 0.25 1 2.673 Ca2 Na 4 0.3333333 0.6666667 0.1053(37) 0.1562(55) 17.726 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0636(56) 17.726 K1 k 2 0 0 0.25 1 3.981 K2 k 6 0.5 0 0 0.467(16) 3.981 O7 O 6 0.2256(26) 0.4512(51) 0.75 0.1543(75) 8.863 O9 O 12 0.4582(73) 0.916(15) 1.001(12) 0.147(41) 17.726 O11 O 12 0.4580(36) 0.9159(71) 0.75(34) 0.0844(65) 17.726 O12 O 12 0.5031(33) 1.0061(65) 0.0444(40) 0.447(51) 17.726 data_693K _chemical_name_mineral ?Erionite? _cell_length_a 13.138881(72) _cell_length_b 13.138881(72) _cell_length_c 15.11438(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.632(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23688(16) 0.00047(19) 0.102231(93) 0.992 1.222 Si2 Si 12 0.09238(21) 0.42293(24) 0.25 0.974 1.222 O1 O 24 0.35031(24) 0.02429(23) 0.66178(23) 1 1.728 O2 O 12 0.09754(22) 0.19507(43) 0.12026(33) 1 1.728 O3 O 12 0.12388(21) 0.24776(43) 0.63157(33) 1 2.719 O4 O 12 0.27647(29) 0 0 1 1.728 O5 O 6 0.22862(30) 0.45724(59) 0.25 1 2.719 O6 O 6 0.45615(35) 0.91229(71) 0.25 1 2.719 Ca2 Na 4 0.3333333 0.6666667 0.1080(39) 0.1480(55) 17.785 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0552(59) 17.785 K1 k 2 0 0 0.25 1 4.035 K2 k 6 0.5 0 0 0.462(16) 4.035 O7 O 6 0.2291(29) 0.4582(57) 0.75 0.1419(77) 8.893 O9 O 12 0.4568(66) 0.914(13) 0.999(11) 0.155(37) 17.785 O11 O 12 0.4577(34) 0.9154(68) 0.75(15) 0.0895(66) 17.785 O12 O 12 0.5014(31) 1.0027(63) 0.0454(38) 0.452(48) 17.785 data_708K _chemical_name_mineral ?Erionite? _cell_length_a 13.138560(72) _cell_length_b 13.138560(72) _cell_length_c 15.11639(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.822(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23684(16) 0.00048(19) 0.102220(93) 0.992 1.243 Si2 Si 12 0.09224(21) 0.42284(24) 0.25 0.974 1.243 O1 O 24 0.35066(24) 0.02448(23) 0.66167(23) 1 1.754 O2 O 12 0.09774(22) 0.19548(44) 0.12033(33) 1 1.754 O3 O 12 0.12395(22) 0.24790(43) 0.63114(33) 1 2.765 O4 O 12 0.27674(30) 0 0 1 1.754 O5 O 6 0.22864(30) 0.45728(60) 0.25 1 2.765 O6 O 6 0.45651(35) 0.91302(71) 0.25 1 2.765 Ca2 Na 4 0.3333333 0.6666667 0.1086(38) 0.1521(55) 17.845 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0604(58) 17.845 K1 k 2 0 0 0.25 1 4.089 K2 k 6 0.5 0 0 0.458(17) 4.089 O7 O 6 0.2278(27) 0.4555(54) 0.75 0.1504(77) 8.923 O9 O 12 0.4570(70) 0.914(14) 0.999(12) 0.150(39) 17.845 O11 O 12 0.4571(40) 0.9143(81) 0.75(58) 0.0760(67) 17.845 O12 O 12 0.5023(33) 1.0045(65) 0.0439(39) 0.453(50) 17.845 data_723K _chemical_name_mineral ?Erionite? _cell_length_a 13.137480(72) _cell_length_b 13.137480(72) _cell_length_c 15.11821(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.722(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23666(16) 0.00022(19) 0.102249(93) 0.992 1.263 Si2 Si 12 0.09213(22) 0.42294(24) 0.25 0.974 1.263 O1 O 24 0.35047(24) 0.02438(23) 0.66178(23) 1 1.78 O2 O 12 0.09761(22) 0.19521(44) 0.12026(33) 1 1.78 O3 O 12 0.12411(22) 0.24822(43) 0.63082(34) 1 2.811 O4 O 12 0.27693(30) 0 0 1 1.78 O5 O 6 0.22850(30) 0.45699(61) 0.25 1 2.811 O6 O 6 0.45658(36) 0.91316(71) 0.25 1 2.811 Ca2 Na 4 0.3333333 0.6666667 0.1083(39) 0.1500(55) 17.904 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0573(58) 17.904 K1 k 2 0 0 0.25 1 4.143 K2 k 6 0.5 0 0 0.458(17) 4.143 O7 O 6 0.2266(27) 0.4532(54) 0.75 0.1489(77) 8.952 O9 O 12 0.4572(72) 0.914(14) 1.000(12) 0.148(39) 17.904 O11 O 12 0.4564(39) 0.9128(77) 0.75(36) 0.0813(67) 17.904 O12 O 12 0.5017(33) 1.0035(65) 0.0443(39) 0.453(50) 17.904 data_738K _chemical_name_mineral ?Erionite? _cell_length_a 13.135700(73) _cell_length_b 13.135700(73) _cell_length_c 15.11875(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.191(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23686(16) 0.00040(19) 0.102180(94) 0.992 1.284 Si2 Si 12 0.09241(22) 0.42293(24) 0.25 0.974 1.284 O1 O 24 0.35048(25) 0.02428(24) 0.66172(24) 1 1.807 O2 O 12 0.09765(22) 0.19530(45) 0.12003(34) 1 1.807 O3 O 12 0.12387(22) 0.24774(44) 0.63076(35) 1 2.857 O4 O 12 0.27670(30) 0 0 1 1.807 O5 O 6 0.22855(31) 0.45710(62) 0.25 1 2.857 O6 O 6 0.45625(36) 0.91250(72) 0.25 1 2.857 Ca2 Na 4 0.3333333 0.6666667 0.1017(41) 0.1479(56) 17.964 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0612(59) 17.964 K1 k 2 0 0 0.25 1 4.197 K2 k 6 0.5 0 0 0.452(16) 4.197 O7 O 6 0.2271(29) 0.4542(59) 0.75 0.1395(78) 8.982 O9 O 12 0.4597(79) 0.919(16) 0.999(13) 0.155(49) 17.964 O11 O 12 0.4588(39) 0.9176(79) 0.8(10) 0.0805(68) 17.964 O12 O 12 0.5033(35) 1.0066(70) 0.0453(43) 0.456(58) 17.964 data_753K _chemical_name_mineral ?Erionite? _cell_length_a 13.135610(73) _cell_length_b 13.135610(73) _cell_length_c 15.12204(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.652(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23674(17) 0.00022(19) 0.102070(95) 0.992 1.305 Si2 Si 12 0.09213(22) 0.42293(25) 0.25 0.974 1.305 O1 O 24 0.35055(25) 0.02446(24) 0.66183(24) 1 1.833 O2 O 12 0.09760(22) 0.19520(44) 0.12014(34) 1 1.833 O3 O 12 0.12376(22) 0.24752(44) 0.63096(36) 1 2.903 O4 O 12 0.27693(31) 0 0 1 1.833 O5 O 6 0.22851(32) 0.45702(63) 0.25 1 2.903 O6 O 6 0.45641(37) 0.91282(74) 0.25 1 2.903 Ca2 Na 4 0.3333333 0.6666667 0.1090(42) 0.1428(56) 18.023 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0561(59) 18.023 K1 k 2 0 0 0.25 1 4.251 K2 k 6 0.5 0 0 0.434(17) 4.251 O7 O 6 0.2287(28) 0.4574(55) 0.75 0.1495(80) 9.012 O9 O 12 0.4602(75) 0.920(15) 1.000(12) 0.168(51) 18.023 O11 O 12 0.4621(40) 0.9243(80) 0.8(34) 0.0805(69) 18.023 O12 O 12 0.5027(37) 1.0054(73) 0.0435(43) 0.464(61) 18.023 data_768K _chemical_name_mineral ?Erionite? _cell_length_a 13.134520(73) _cell_length_b 13.134520(73) _cell_length_c 15.12350(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.495(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23683(17) 0.00030(19) 0.102080(95) 0.992 1.325 Si2 Si 12 0.09229(22) 0.42280(24) 0.25 0.974 1.325 O1 O 24 0.35036(25) 0.02445(24) 0.66158(24) 1 1.859 O2 O 12 0.09740(22) 0.19480(44) 0.12013(34) 1 1.859 O3 O 12 0.12369(22) 0.24738(44) 0.63089(36) 1 2.949 O4 O 12 0.27665(31) 0 0 1 1.859 O5 O 6 0.22832(31) 0.45664(63) 0.25 1 2.949 O6 O 6 0.45597(36) 0.91194(73) 0.25 1 2.949 Ca2 Na 4 0.3333333 0.6666667 0.1042(41) 0.1474(56) 18.082 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0528(59) 18.082 K1 k 2 0 0 0.25 1 4.305 K2 k 6 0.5 0 0 0.436(17) 4.305 O7 O 6 0.2291(28) 0.4582(56) 0.75 0.1453(79) 9.041 O9 O 12 0.4591(70) 0.918(14) 0.999(11) 0.172(48) 18.082 O11 O 12 0.4622(38) 0.9244(75) 0.8(33) 0.0851(68) 18.082 O12 O 12 0.5035(35) 1.0069(70) 0.0443(42) 0.462(58) 18.082 data_783K _chemical_name_mineral ?Erionite? _cell_length_a 13.132230(72) _cell_length_b 13.132230(72) _cell_length_c 15.12371(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.738(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23686(16) 0.00026(19) 0.102080(94) 0.992 1.346 Si2 Si 12 0.09238(22) 0.42310(24) 0.25 0.974 1.346 O1 O 24 0.35037(25) 0.02451(23) 0.66206(24) 1 1.885 O2 O 12 0.09762(22) 0.19524(45) 0.11967(33) 1 1.885 O3 O 12 0.12383(22) 0.24766(45) 0.63047(34) 1 2.995 O4 O 12 0.27694(31) 0 0 1 1.885 O5 O 6 0.22860(30) 0.45720(61) 0.25 1 2.995 O6 O 6 0.45666(36) 0.91332(72) 0.25 1 2.995 Ca2 Na 4 0.3333333 0.6666667 0.1105(40) 0.1460(55) 18.142 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0553(60) 18.142 K1 k 2 0 0 0.25 1 4.575 K2 k 6 0.5 0 0 0.448(17) 4.575 O7 O 6 0.2277(28) 0.4554(56) 0.75 0.1472(78) 9.071 O9 O 12 0.4584(70) 0.917(14) 0.999(11) 0.166(44) 18.142 O11 O 12 0.4558(42) 0.9116(84) 0.7(19) 0.0767(67) 18.142 O12 O 12 0.5019(36) 1.0037(73) 0.0431(42) 0.440(56) 18.142 data_798K _chemical_name_mineral ?Erionite? _cell_length_a 13.132400(73) _cell_length_b 13.132400(73) _cell_length_c 15.12632(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.187(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23667(17) 0.00012(20) 0.102010(96) 0.992 1.367 Si2 Si 12 0.09217(22) 0.42280(25) 0.25 0.974 1.367 O1 O 24 0.35026(25) 0.02452(24) 0.66183(24) 1 1.912 O2 O 12 0.09743(23) 0.19486(45) 0.11989(34) 1 1.912 O3 O 12 0.12370(23) 0.24740(46) 0.63042(35) 1 3.041 O4 O 12 0.27730(32) 0 0 1 1.912 O5 O 6 0.22873(31) 0.45746(62) 0.25 1 3.041 O6 O 6 0.45612(37) 0.91224(74) 0.25 1 3.041 Ca2 Na 4 0.3333333 0.6666667 0.1063(42) 0.1442(57) 18.201 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0584(57) 18.201 K1 k 2 0 0 0.25 1 4.629 K2 k 6 0.5 0 0 0.452(17) 4.629 O7 O 6 0.2245(27) 0.4490(55) 0.75 0.1504(78) 9.101 O9 O 12 0.4587(71) 0.917(14) 0.997(12) 0.167(46) 18.201 O11 O 12 0.4626(42) 0.9252(84) 1(29) 0.0767(70) 18.201 O12 O 12 0.5024(35) 1.0047(71) 0.0456(44) 0.444(56) 18.201 data_813K _chemical_name_mineral ?Erionite? _cell_length_a 13.131710(74) _cell_length_b 13.131710(74) _cell_length_c 15.12835(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.252(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23696(17) 0.00044(20) 0.101980(97) 0.992 1.387 Si2 Si 12 0.09252(23) 0.42259(25) 0.25 0.974 1.377 O1 O 24 0.35049(25) 0.02453(24) 0.66224(24) 1 1.938 O2 O 12 0.09739(23) 0.19478(46) 0.11969(34) 1 1.938 O3 O 12 0.12369(23) 0.24738(46) 0.63050(35) 1 3.087 O4 O 12 0.27736(32) 0 0 1 1.938 O5 O 6 0.22897(32) 0.45794(63) 0.25 1 3.087 O6 O 6 0.45634(37) 0.91268(74) 0.25 1 3.087 Ca2 Na 4 0.3333333 0.6666667 0.1041(43) 0.1423(58) 18.261 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0523(60) 18.261 K1 k 2 0 0 0.25 1 4.683 K2 k 6 0.5 0 0 0.442(18) 4.683 O7 O 6 0.2280(31) 0.4561(62) 0.75 0.1358(80) 9.131 O9 O 12 0.4587(69) 0.917(14) 0.997(11) 0.177(48) 18.261 O11 O 12 0.4597(41) 0.9194(83) 1(28) 0.0796(69) 18.261 O12 O 12 0.5032(37) 1.0064(74) 0.0443(45) 0.441(59) 18.261 data_828K _chemical_name_mineral ?Erionite? _cell_length_a 13.130410(74) _cell_length_b 13.130410(74) _cell_length_c 15.12932(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.950(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23684(17) 0.00011(20) 0.102010(96) 0.992 1.408 Si2 Si 12 0.09238(23) 0.42284(25) 0.25 0.974 1.408 O1 O 24 0.35038(25) 0.02434(24) 0.66216(24) 1 1.964 O2 O 12 0.09721(23) 0.19442(45) 0.11994(35) 1 1.964 O3 O 12 0.12378(23) 0.24756(46) 0.63024(36) 1 3.133 O4 O 12 0.27675(32) 0 0 1 1.964 O5 O 6 0.22892(31) 0.45784(63) 0.25 1 3.133 O6 O 6 0.45640(37) 0.91280(75) 0.25 1 3.133 Ca2 Na 4 0.3333333 0.6666667 0.1006(44) 0.1392(58) 18.32 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0489(61) 18.32 K1 k 2 0 0 0.25 1 4.737 K2 k 6 0.5 0 0 0.439(17) 4.737 O7 O 6 0.2292(30) 0.4584(59) 0.75 0.1412(80) 9.16 O9 O 12 0.4612(74) 0.922(15) 1.000(12) 0.183(55) 18.32 O11 O 12 0.4610(43) 0.9220(85) 1(29) 0.0779(70) 18.32 O12 O 12 0.5026(39) 1.0052(77) 0.0455(48) 0.441(64) 18.32 data_843K _chemical_name_mineral ?Erionite? _cell_length_a 13.129450(73) _cell_length_b 13.129450(73) _cell_length_c 15.13022(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.754(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23682(17) 0.00019(20) 0.102020(96) 0.992 1.429 Si2 Si 12 0.09233(22) 0.42257(24) 0.25 0.974 1.429 O1 O 24 0.35039(25) 0.02442(24) 0.66188(24) 1 1.99 O2 O 12 0.09732(23) 0.19464(46) 0.11951(35) 1 1.99 O3 O 12 0.12380(23) 0.24760(47) 0.63033(36) 1 3.179 O4 O 12 0.27734(32) 0 0 1 1.99 O5 O 6 0.22906(32) 0.45812(64) 0.25 1 3.179 O6 O 6 0.45657(37) 0.91314(74) 0.25 1 3.179 Ca2 Na 4 0.3333333 0.6666667 0.1071(43) 0.1401(57) 18.379 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0540(59) 18.379 K1 k 2 0 0 0.25 1 4.791 K2 k 6 0.5 0 0 0.437(18) 4.791 O7 O 6 0.2263(29) 0.4525(58) 0.75 0.1426(80) 9.19 O9 O 12 0.4593(66) 0.919(13) 0.998(11) 0.187(49) 18.379 O11 O 12 0.4585(42) 0.9170(84) 1(28) 0.0794(69) 18.379 O12 O 12 0.5030(37) 1.0061(75) 0.0449(46) 0.434(60) 18.379 data_858K _chemical_name_mineral ?Erionite? _cell_length_a 13.129420(74) _cell_length_b 13.129420(74) _cell_length_c 15.13234(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2259.060(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23664(17) 0.00001(20) 0.102080(97) 0.992 1.45 Si2 Si 12 0.09209(23) 0.42264(25) 0.25 0.974 1.45 O1 O 24 0.35054(25) 0.02450(24) 0.66210(25) 1 2.017 O2 O 12 0.09746(23) 0.19492(47) 0.11925(35) 1 2.017 O3 O 12 0.12396(24) 0.24792(47) 0.63014(37) 1 3.225 O4 O 12 0.27709(32) 0 0 1 2.017 O5 O 6 0.22888(33) 0.45776(65) 0.25 1 3.225 O6 O 6 0.45627(37) 0.91254(75) 0.25 1 3.225 Ca2 Na 4 0.3333333 0.6666667 0.1048(42) 0.1451(57) 18.439 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0506(61) 18.439 K1 k 2 0 0 0.25 1 4.845 K2 k 6 0.5 0 0 0.422(18) 4.845 O7 O 6 0.2282(29) 0.4565(57) 0.75 0.1473(82) 9.22 O9 O 12 0.4624(71) 0.925(14) 1.000(11) 0.205(61) 18.439 O11 O 12 0.4588(46) 0.9177(93) 1(31) 0.0725(70) 18.439 O12 O 12 0.5022(42) 1.0045(85) 0.0447(52) 0.433(70) 18.439 data_873K _chemical_name_mineral ?Erionite? _cell_length_a 13.128330(74) _cell_length_b 13.128330(74) _cell_length_c 15.13353(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.863(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23678(17) -0.00006(20) 0.101930(97) 0.992 1.47 Si2 Si 12 0.09237(23) 0.42274(25) 0.25 0.974 1.47 O1 O 24 0.35038(25) 0.02429(24) 0.66200(25) 1 2.043 O2 O 12 0.09734(23) 0.19468(46) 0.11947(35) 1 2.043 O3 O 12 0.12374(24) 0.24748(47) 0.63018(37) 1 3.271 O4 O 12 0.27721(32) 0 0 1 2.043 O5 O 6 0.22895(33) 0.45790(66) 0.25 1 3.271 O6 O 6 0.45627(38) 0.91254(75) 0.25 1 3.271 Ca2 Na 4 0.3333333 0.6666667 0.1084(45) 0.1353(57) 18.498 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0464(61) 18.498 K1 k 2 0 0 0.25 1 4.899 K2 k 6 0.5 0 0 0.423(18) 4.899 O7 O 6 0.2283(28) 0.4565(56) 0.75 0.1511(81) 9.249 O9 O 12 0.4602(61) 0.920(12) 1.0026(97) 0.213(51) 18.498 O11 O 12 0.4603(43) 0.9206(87) 1(29) 0.0778(70) 18.498 O12 O 12 0.5025(39) 1.0050(78) 0.0450(49) 0.427(61) 18.498 data_888K _chemical_name_mineral ?Erionite? _cell_length_a 13.127440(74) _cell_length_b 13.127440(74) _cell_length_c 15.13397(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.622(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23685(18) -0.00002(20) 0.101870(97) 0.992 1.491 Si2 Si 12 0.09208(23) 0.42282(25) 0.25 0.974 1.491 O1 O 24 0.35036(25) 0.02452(24) 0.66227(25) 1 2.069 O2 O 12 0.09715(23) 0.19430(46) 0.11948(35) 1 2.069 O3 O 12 0.12383(24) 0.24766(48) 0.62997(35) 1 3.317 O4 O 12 0.27740(32) 0 0 1 2.069 O5 O 6 0.22875(32) 0.45750(63) 0.25 1 3.317 O6 O 6 0.45597(37) 0.91194(75) 0.25 1 3.317 Ca2 Na 4 0.3333333 0.6666667 0.1054(44) 0.1382(57) 18.558 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0470(62) 18.558 K1 k 2 0 0 0.25 1 4.953 K2 k 6 0.5 0 0 0.426(17) 4.953 O7 O 6 0.2292(28) 0.4585(56) 0.75 0.1505(81) 9.279 O9 O 12 0.4617(65) 0.923(13) 1.001(10) 0.214(57) 18.558 O11 O 12 0.4596(44) 0.9193(88) 1(30) 0.0764(71) 18.558 O12 O 12 0.5026(41) 1.0051(82) 0.0462(53) 0.421(65) 18.558 data_903K _chemical_name_mineral ?Erionite? _cell_length_a 13.126630(75) _cell_length_b 13.126630(75) _cell_length_c 15.13559(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.585(34) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23680(18) 0.00015(21) 0.101990(98) 0.992 1.512 Si2 Si 12 0.09235(23) 0.42279(25) 0.25 0.974 1.512 O1 O 24 0.35042(26) 0.02446(24) 0.66196(25) 1 2.095 O2 O 12 0.09744(24) 0.19488(47) 0.11908(36) 1 2.095 O3 O 12 0.12377(24) 0.24754(49) 0.63019(36) 1 3.363 O4 O 12 0.27728(33) 0 0 1 2.095 O5 O 6 0.22895(32) 0.45790(64) 0.25 1 3.363 O6 O 6 0.45617(38) 0.91234(76) 0.25 1 3.363 Ca2 Na 4 0.3333333 0.6666667 0.1049(46) 0.1348(58) 18.617 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0453(63) 18.617 K1 k 2 0 0 0.25 1 5.007 K2 k 6 0.5 0 0 0.425(18) 5.007 O7 O 6 0.2285(30) 0.4571(59) 0.75 0.1453(82) 9.309 O9 O 12 0.4600(61) 0.920(12) 1.0000(97) 0.218(52) 18.617 O11 O 12 0.4593(44) 0.9185(87) 1(30) 0.0780(72) 18.617 O12 O 12 0.5025(40) 1.0049(79) 0.0463(51) 0.419(61) 18.617 data_918K _chemical_name_mineral ?Erionite? _cell_length_a 13.125880(74) _cell_length_b 13.125880(74) _cell_length_c 15.13555(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.321(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23681(18) 0.00019(20) 0.101940(97) 0.992 1.532 Si2 Si 12 0.09227(23) 0.42283(25) 0.25 0.974 1.532 O1 O 24 0.35023(26) 0.02467(24) 0.66193(25) 1 2.122 O2 O 12 0.09733(23) 0.19466(47) 0.11886(35) 1 2.122 O3 O 12 0.12394(24) 0.24788(48) 0.62991(37) 1 3.409 O4 O 12 0.27778(33) 0 0 1 2.122 O5 O 6 0.22901(32) 0.45802(65) 0.25 1 3.409 O6 O 6 0.45597(37) 0.91194(75) 0.25 1 3.409 Ca2 Na 4 0.3333333 0.6666667 0.1026(46) 0.1353(57) 18.676 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0550(60) 18.676 K1 k 2 0 0 0.25 1 5.061 K2 k 6 0.5 0 0 0.424(17) 5.061 O7 O 6 0.2256(28) 0.4513(55) 0.75 0.1516(80) 9.338 O9 O 12 0.4610(62) 0.922(12) 0.9977(99) 0.220(55) 18.676 O11 O 12 0.4597(43) 0.9193(85) 1(29) 0.0799(71) 18.676 O12 O 12 0.5020(41) 1.0039(82) 0.0468(53) 0.412(63) 18.676 data_933K _chemical_name_mineral ?Erionite? _cell_length_a 13.125530(74) _cell_length_b 13.125530(74) _cell_length_c 15.13717(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.442(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23692(18) 0.00020(20) 0.101920(97) 0.992 1.553 Si2 Si 12 0.09238(23) 0.42296(25) 0.25 0.974 1.553 O1 O 24 0.35016(25) 0.02441(24) 0.66190(24) 1 2.148 O2 O 12 0.09756(24) 0.19512(47) 0.11929(36) 1 2.148 O3 O 12 0.12389(24) 0.24778(48) 0.62993(37) 1 3.455 O4 O 12 0.27733(32) 0 0 1 2.148 O5 O 6 0.22869(33) 0.45738(66) 0.25 1 3.455 O6 O 6 0.45600(37) 0.91200(75) 0.25 1 3.455 Ca2 Na 4 0.3333333 0.6666667 0.1023(45) 0.1388(57) 18.736 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0453(61) 18.736 K1 k 2 0 0 0.25 1 5.115 K2 k 6 0.5 0 0 0.425(17) 5.115 O7 O 6 0.2281(28) 0.4562(56) 0.75 0.1516(82) 9.368 O9 O 12 0.4595(57) 0.919(11) 0.9974(91) 0.222(49) 18.736 O11 O 12 0.4591(43) 0.9181(86) 1(29) 0.0797(70) 18.736 O12 O 12 0.5014(40) 1.0029(80) 0.0468(51) 0.406(58) 18.736 data_948K _chemical_name_mineral ?Erionite? _cell_length_a 13.124790(74) _cell_length_b 13.124790(74) _cell_length_c 15.13759(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.250(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23698(18) 0.00034(21) 0.101960(97) 0.992 1.574 Si2 Si 12 0.09248(23) 0.42275(26) 0.25 0.974 1.574 O1 O 24 0.35040(26) 0.02458(24) 0.66195(25) 1 2.174 O2 O 12 0.09746(23) 0.19492(47) 0.11905(36) 1 2.174 O3 O 12 0.12373(24) 0.24746(49) 0.62994(36) 1 3.501 O4 O 12 0.27741(33) 0 0 1 2.174 O5 O 6 0.22863(32) 0.45726(63) 0.25 1 3.501 O6 O 6 0.45605(38) 0.91210(76) 0.25 1 3.501 Ca2 Na 4 0.3333333 0.6666667 0.1014(45) 0.1392(58) 18.795 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0557(60) 18.795 K1 k 2 0 0 0.25 1 5.167 K2 k 6 0.5 0 0 0.422(18) 5.167 O7 O 6 0.2271(29) 0.4542(58) 0.75 0.1460(80) 9.398 O9 O 12 0.4606(58) 0.921(12) 0.9956(93) 0.233(54) 18.795 O11 O 12 0.4628(40) 0.9257(81) 1(27) 0.0847(71) 18.795 O12 O 12 0.5014(42) 1.0029(85) 0.0468(54) 0.401(63) 18.795 data_963K _chemical_name_mineral ?Erionite? _cell_length_a 13.124380(74) _cell_length_b 13.124380(74) _cell_length_c 15.13868(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2258.272(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23684(18) 0.00014(21) 0.101900(98) 0.992 1.594 Si2 Si 12 0.09224(23) 0.42261(26) 0.25 0.974 1.594 O1 O 24 0.35044(26) 0.02472(25) 0.66196(25) 1 2.2 O2 O 12 0.09765(25) 0.19530(49) 0.11916(37) 1 2.2 O3 O 12 0.12402(25) 0.24804(50) 0.62977(38) 1 3.547 O4 O 12 0.27729(33) 0 0 1 2.2 O5 O 6 0.22937(34) 0.45874(67) 0.25 1 3.547 O6 O 6 0.45585(38) 0.91170(76) 0.25 1 3.547 Ca2 Na 4 0.3333333 0.6666667 0.0967(48) 0.1353(59) 18.855 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0551(60) 18.855 K1 k 2 0 0 0.25 1 5.167 K2 k 6 0.5 0 0 0.414(18) 5.167 O7 O 6 0.2269(27) 0.4537(53) 0.75 0.1603(83) 9.428 O9 O 12 0.4606(58) 0.921(12) 0.9963(92) 0.239(56) 18.855 O11 O 12 0.4626(44) 0.9252(88) 1(30) 0.0793(72) 18.855 O12 O 12 0.5013(45) 1.0026(89) 0.0458(56) 0.394(65) 18.855 data_978K _chemical_name_mineral ?Erionite? _cell_length_a 13.122930(73) _cell_length_b 13.122930(73) _cell_length_c 15.13879(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2257.789(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23691(18) 0.00009(21) 0.101950(97) 0.992 1.615 Si2 Si 12 0.09213(23) 0.42268(25) 0.25 0.974 1.615 O1 O 24 0.35061(26) 0.02462(24) 0.66202(25) 1 2.227 O2 O 12 0.09748(24) 0.19496(48) 0.11909(36) 1 2.227 O3 O 12 0.12395(25) 0.24790(49) 0.62983(36) 1 3.594 O4 O 12 0.27725(33) 0 0 1 2.227 O5 O 6 0.22910(32) 0.45820(64) 0.25 1 3.594 O6 O 6 0.45591(38) 0.91182(76) 0.25 1 3.594 Ca2 Na 4 0.3333333 0.6666667 0.0997(47) 0.1330(59) 18.914 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0531(60) 18.914 K1 k 2 0 0 0.25 1 5.223 K2 k 6 0.5 0 0 0.417(17) 5.223 O7 O 6 0.2262(28) 0.4524(57) 0.75 0.1500(81) 9.457 O9 O 12 0.4600(54) 0.920(11) 0.9992(84) 0.246(52) 18.914 O11 O 12 0.4594(43) 0.9188(86) 1(29) 0.0795(72) 18.914 O12 O 12 0.5032(41) 1.0064(81) 0.0481(55) 0.394(60) 18.914 data_993K _chemical_name_mineral ?Erionite? _cell_length_a 13.122450(74) _cell_length_b 13.122450(74) _cell_length_c 15.13985(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2257.782(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23701(18) 0.00020(21) 0.101890(98) 0.992 1.636 Si2 Si 12 0.09241(23) 0.42282(26) 0.25 0.974 1.636 O1 O 24 0.35032(26) 0.02437(25) 0.66186(25) 1 2.253 O2 O 12 0.09723(24) 0.19446(48) 0.11923(36) 1 2.253 O3 O 12 0.12404(25) 0.24808(50) 0.62986(38) 1 3.64 O4 O 12 0.27741(33) 0 0 1 2.253 O5 O 6 0.22893(34) 0.45786(67) 0.25 1 3.64 O6 O 6 0.45575(38) 0.91150(76) 0.25 1 3.64 Ca2 Na 4 0.3333333 0.6666667 0.1011(47) 0.1386(58) 18.973 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0530(61) 18.973 K1 k 2 0 0 0.25 1 5.331 K2 k 6 0.5 0 0 0.417(17) 5.331 O7 O 6 0.2270(29) 0.4540(57) 0.75 0.1492(82) 9.487 O9 O 12 0.4591(50) 0.918(10) 0.9960(78) 0.254(47) 18.973 O11 O 12 0.4608(40) 0.9216(80) 1(27) 0.0872(72) 18.973 O12 O 12 0.5003(40) 1.0006(79) 0.0491(53) 0.390(56) 18.973 data_1008K _chemical_name_mineral ?Erionite? _cell_length_a 13.121370(74) _cell_length_b 13.121370(74) _cell_length_c 15.13982(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2257.406(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23702(18) 0.00028(21) 0.101890(97) 0.992 1.657 Si2 Si 12 0.09233(23) 0.42287(26) 0.25 0.974 1.657 O1 O 24 0.35043(26) 0.02457(24) 0.66199(25) 1 2.279 O2 O 12 0.09762(25) 0.19524(49) 0.11932(36) 1 2.279 O3 O 12 0.12413(25) 0.24826(50) 0.62981(36) 1 3.686 O4 O 12 0.27740(33) 0 0 1 2.279 O5 O 6 0.22924(33) 0.45848(65) 0.25 1 3.686 O6 O 6 0.45611(38) 0.91222(76) 0.25 1 3.686 Ca2 Na 4 0.3333333 0.6666667 0.0985(48) 0.1318(58) 19.033 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0459(63) 19.033 K1 k 2 0 0 0.25 1 5.385 K2 k 6 0.5 0 0 0.417(17) 5.385 O7 O 6 0.2289(27) 0.4579(53) 0.75 0.1609(83) 9.517 O9 O 12 0.4594(51) 0.919(10) 0.9953(79) 0.255(49) 19.033 O11 O 12 0.4575(44) 0.9149(87) 1(29) 0.0799(72) 19.033 O12 O 12 0.5005(42) 1.0010(84) 0.0482(55) 0.379(58) 19.033 data_1023K _chemical_name_mineral ?Erionite? _cell_length_a 13.121330(73) _cell_length_b 13.121330(73) _cell_length_c 15.14121(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2257.600(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23718(18) 0.00041(21) 0.101780(97) 0.992 1.677 Si2 Si 12 0.09244(23) 0.42290(26) 0.25 0.974 1.677 O1 O 24 0.35021(26) 0.02447(25) 0.66176(25) 1 2.305 O2 O 12 0.09769(24) 0.19538(49) 0.11964(36) 1 2.305 O3 O 12 0.12418(25) 0.24836(50) 0.62986(38) 1 3.732 O4 O 12 0.27708(33) 0 0 1 2.305 O5 O 6 0.22909(34) 0.45818(67) 0.25 1 3.732 O6 O 6 0.45582(38) 0.91164(76) 0.25 1 3.732 Ca2 Na 4 0.3333333 0.6666667 0.1010(49) 0.1314(58) 19.092 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0517(62) 19.092 K1 k 2 0 0 0.25 1 5.439 K2 k 6 0.5 0 0 0.414(17) 5.439 O7 O 6 0.2282(27) 0.4565(53) 0.75 0.1595(83) 9.546 O9 O 12 0.4576(45) 0.9151(90) 0.9940(70) 0.264(43) 19.092 O11 O 12 0.4605(43) 0.9209(87) 1(29) 0.0813(72) 19.092 O12 O 12 0.5005(39) 1.0009(78) 0.0494(52) 0.378(52) 19.092 data_1038K _chemical_name_mineral ?Erionite? _cell_length_a 13.119510(71) _cell_length_b 13.119510(71) _cell_length_c 15.14006(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2256.802(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23703(18) 0.00026(21) 0.101890(95) 0.992 1.698 Si2 Si 12 0.09242(23) 0.42310(25) 0.25 0.974 1.696 O1 O 24 0.35036(25) 0.02452(24) 0.66201(24) 1 2.332 O2 O 12 0.09768(24) 0.19536(48) 0.11951(35) 1 2.332 O3 O 12 0.12443(25) 0.24886(49) 0.62935(36) 1 3.778 O4 O 12 0.27724(32) 0 0 1 2.332 O5 O 6 0.22887(32) 0.45774(63) 0.25 1 3.778 O6 O 6 0.45579(37) 0.91158(74) 0.25 1 3.778 Ca2 Na 4 0.3333333 0.6666667 0.0966(46) 0.1344(57) 19.152 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0513(61) 19.152 K1 k 2 0 0 0.25 1 5.493 K2 k 6 0.5 0 0 0.414(17) 5.493 O7 O 6 0.2282(24) 0.4565(48) 0.75 0.1723(81) 9.576 O9 O 12 0.4586(45) 0.9172(90) 0.9952(70) 0.271(45) 19.152 O11 O 12 0.4594(41) 0.9188(81) 1(14) 0.0839(71) 19.152 O12 O 12 0.5005(41) 1.0010(83) 0.0489(55) 0.361(54) 19.152 data_1053K _chemical_name_mineral ?Erionite? _cell_length_a 13.119120(73) _cell_length_b 13.119120(73) _cell_length_c 15.14227(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2256.997(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23707(19) 0.00033(21) 0.101800(97) 0.992 1.719 Si2 Si 12 0.09242(24) 0.42287(26) 0.25 0.974 1.719 O1 O 24 0.35051(26) 0.02481(25) 0.66172(25) 1 2.358 O2 O 12 0.09791(25) 0.19582(50) 0.11948(36) 1 2.358 O3 O 12 0.12444(25) 0.24888(51) 0.63002(36) 1 3.824 O4 O 12 0.27743(33) 0 0 1 2.358 O5 O 6 0.22921(33) 0.45842(65) 0.25 1 3.824 O6 O 6 0.45566(38) 0.91132(76) 0.25 1 3.824 Ca2 Na 4 0.3333333 0.6666667 0.0970(47) 0.1358(58) 19.211 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0527(62) 19.211 K1 k 2 0 0 0.25 1 5.547 K2 k 6 0.5 0 0 0.414(17) 5.547 O7 O 6 0.2277(26) 0.4555(52) 0.75 0.1645(83) 9.606 O9 O 12 0.4603(48) 0.9207(96) 0.9930(74) 0.278(51) 19.211 O11 O 12 0.4605(45) 0.9210(89) 1(15) 0.0789(73) 19.211 O12 O 12 0.5005(44) 1.0010(87) 0.0515(60) 0.355(57) 19.211 data_1068K _chemical_name_mineral ?Erionite? _cell_length_a 13.116831(73) _cell_length_b 13.116831(73) _cell_length_c 15.14158(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2256.107(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23723(18) 0.00032(21) 0.101979(97) 0.992 1.739 Si2 Si 12 0.09229(24) 0.42310(26) 0.25 0.974 1.739 O1 O 24 0.35046(26) 0.02476(25) 0.66183(25) 1 2.384 O2 O 12 0.09789(25) 0.19578(50) 0.11916(37) 1 2.384 O3 O 12 0.12438(25) 0.24876(51) 0.62944(39) 1 3.87 O4 O 12 0.27703(33) 0 0 1 2.384 O5 O 6 0.22886(35) 0.45772(70) 0.25 1 3.87 O6 O 6 0.45583(38) 0.91167(76) 0.25 1 3.87 Ca2 Na 4 0.3333333 0.6666667 0.0961(51) 0.1321(59) 19.27 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0458(64) 19.27 K1 k 2 0 0 0.25 1 5.601 K2 k 6 0.5 0 0 0.407(17) 5.601 O7 O 6 0.2295(25) 0.4590(49) 0.75 0.1755(85) 9.635 O9 O 12 0.4602(46) 0.9203(92) 0.9959(72) 0.290(50) 19.27 O11 O 12 0.4595(42) 0.9189(84) 0.7(18) 0.0854(73) 19.27 O12 O 12 0.5004(45) 1.0007(90) 0.0511(62) 0.345(57) 19.27 data_1083K _chemical_name_mineral ?Erionite? _cell_length_a 13.116418(72) _cell_length_b 13.116418(72) _cell_length_c 15.14275(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2256.139(33) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23706(18) 0.00022(21) 0.101826(96) 0.992 1.76 Si2 Si 12 0.09215(24) 0.42283(26) 0.25 0.974 1.76 O1 O 24 0.35087(26) 0.02484(25) 0.66210(25) 1 2.41 O2 O 12 0.09798(25) 0.19596(50) 0.11955(37) 1 2.41 O3 O 12 0.12459(25) 0.24919(50) 0.62901(39) 1 3.916 O4 O 12 0.27745(33) 0 0 1 2.41 O5 O 6 0.22909(34) 0.45817(69) 0.25 1 3.916 O6 O 6 0.45579(38) 0.91157(76) 0.25 1 3.916 Ca2 Na 4 0.3333333 0.6666667 0.0969(48) 0.1348(55) 19.33 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0511(61) 19.33 K1 k 2 0 0 0.25 1 5.655 K2 k 6 0.5 0 0 0.406(17) 5.655 O7 O 6 0.2281(23) 0.4562(46) 0.75 0.1867(83) 9.665 O9 O 12 0.4611(42) 0.9222(85) 0.9879(63) 0.318(51) 19.33 O11 O 12 0.4627(46) 0.9254(92) 0.761(27) 0.0787(72) 19.33 O12 O 12 0.4956(48) 0.9912(96) 0.0502(65) 0.318(57) 19.33 data_1098K _chemical_name_mineral ?Erionite? _cell_length_a 13.115310(71) _cell_length_b 13.115310(71) _cell_length_c 15.14271(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.752(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23714(18) 0.00011(21) 0.101950(95) 0.992 1.781 Si2 Si 12 0.09231(24) 0.42310(26) 0.25 0.974 1.781 O1 O 24 0.35046(25) 0.02474(24) 0.66223(24) 1 2.436 O2 O 12 0.09841(25) 0.19682(50) 0.11950(37) 1 2.436 O3 O 12 0.12504(25) 0.25008(50) 0.62889(40) 1 3.962 O4 O 12 0.27745(32) 0 0 1 2.436 O5 O 6 0.22918(35) 0.45836(70) 0.25 1 3.962 O6 O 6 0.45577(37) 0.91154(75) 0.25 1 3.962 Ca2 Na 4 0.3333333 0.6666667 0.0935(52) 0.1291(56) 19.389 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0454(63) 19.389 K1 k 2 0 0 0.25 1 5.709 K2 k 6 0.5 0 0 0.392(16) 5.709 O7 O 6 0.2310(22) 0.4621(44) 0.75 0.1937(85) 9.695 O9 O 12 0.4633(45) 0.9266(89) 0.9917(69) 0.330(60) 19.389 O11 O 12 0.4624(50) 0.925(10) 1(32) 0.0713(71) 19.389 O12 O 12 0.4962(54) 0.992(11) 0.0501(73) 0.306(64) 19.389 data_1113K _chemical_name_mineral ?Erionite? _cell_length_a 13.114400(70) _cell_length_b 13.114400(70) _cell_length_c 15.14192(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.321(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23729(18) 0.00026(21) 0.101880(93) 0.992 1.801 Si2 Si 12 0.09236(24) 0.42323(25) 0.25 0.974 1.801 O1 O 24 0.35066(25) 0.02464(24) 0.66213(24) 1 2.463 O2 O 12 0.09890(25) 0.19780(49) 0.12027(37) 1 2.463 O3 O 12 0.12529(25) 0.25058(50) 0.62831(40) 1 4.008 O4 O 12 0.27710(31) 0 0 1 2.463 O5 O 6 0.22916(35) 0.45832(69) 0.25 1 4.008 O6 O 6 0.45578(37) 0.91156(74) 0.25 1 4.008 Ca2 Na 4 0.3333333 0.6666667 0.0960(55) 0.1205(56) 19.449 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0446(62) 19.449 K1 k 2 0 0 0.25 1 5.763 K2 k 6 0.5 0 0 0.398(16) 5.763 O7 O 6 0.2306(21) 0.4613(42) 0.75 0.2033(85) 9.725 O9 O 12 0.4622(40) 0.9245(81) 0.9963(65) 0.338(55) 19.449 O11 O 12 0.4657(61) 0.931(12) 1(39) 0.0593(72) 19.449 O12 O 12 0.5004(53) 1.001(11) 0.0526(75) 0.291(58) 19.449 data_1128K _chemical_name_mineral ?Erionite? _cell_length_a 13.114200(69) _cell_length_b 13.114200(69) _cell_length_c 15.14137(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.171(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23744(18) 0.00020(21) 0.101870(91) 0.992 1.822 Si2 Si 12 0.09251(23) 0.42329(25) 0.25 0.974 1.822 O1 O 24 0.35053(24) 0.02458(24) 0.66254(24) 1 2.489 O2 O 12 0.09896(24) 0.19792(48) 0.11990(36) 1 2.489 O3 O 12 0.12541(25) 0.25082(49) 0.62862(39) 1 4.054 O4 O 12 0.27743(31) 0 0 1 2.489 O5 O 6 0.22898(34) 0.45796(67) 0.25 1 4.054 O6 O 6 0.45576(36) 0.91152(73) 0.25 1 4.054 Ca2 Na 4 0.3333333 0.6666667 0.0975(59) 0.1123(54) 19.508 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0473(59) 19.508 K1 k 2 0 0 0.25 1 5.817 K2 k 6 0.5 0 0 0.399(15) 5.817 O7 O 6 0.2294(20) 0.4588(41) 0.75 0.2054(84) 9.754 O9 O 12 0.4605(34) 0.9210(67) 0.9952(54) 0.351(44) 19.508 O11 O 12 0.4619(65) 0.924(13) 1(40) 0.0545(70) 19.508 O12 O 12 0.4955(45) 0.9910(91) 0.0555(66) 0.292(46) 19.508 data_1143K _chemical_name_mineral ?Erionite? _cell_length_a 13.114140(68) _cell_length_b 13.114140(68) _cell_length_c 15.14269(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.347(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23769(19) 0.00047(21) 0.101880(92) 0.992 1.843 Si2 Si 12 0.09263(24) 0.42345(26) 0.25 0.974 1.843 O1 O 24 0.35060(24) 0.02457(24) 0.66223(24) 1 2.515 O2 O 12 0.09916(24) 0.19832(49) 0.11969(36) 1 2.515 O3 O 12 0.12550(25) 0.25100(49) 0.62889(39) 1 4.1 O4 O 12 0.27680(30) 0 0 1 2.515 O5 O 6 0.22869(34) 0.45738(68) 0.25 1 4.1 O6 O 6 0.45579(37) 0.91158(73) 0.25 1 4.1 Ca2 Na 4 0.3333333 0.6666667 0.0914(64) 0.1058(55) 19.567 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0385(61) 19.567 K1 k 2 0 0 0.25 1 5.871 K2 k 6 0.5 0 0 0.405(15) 5.871 O7 O 6 0.2316(19) 0.4632(39) 0.75 0.2196(86) 9.784 O9 O 12 0.4611(34) 0.9222(69) 0.9923(54) 0.351(44) 19.567 O11 O 12 0.4690(59) 0.938(12) 0.7(10) 0.0614(70) 19.567 O12 O 12 0.4954(48) 0.9907(95) 0.0558(71) 0.280(47) 19.567 data_1158K _chemical_name_mineral ?Erionite? _cell_length_a 13.113350(67) _cell_length_b 13.113350(67) _cell_length_c 15.14421(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.301(30) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23767(19) 0.00063(22) 0.101820(92) 0.992 1.864 Si2 Si 12 0.09243(25) 0.42304(28) 0.25 0.974 1.864 O1 O 24 0.35026(26) 0.02397(25) 0.66184(25) 1 2.542 O2 O 12 0.09966(25) 0.19932(49) 0.12013(35) 1 2.542 O3 O 12 0.12596(26) 0.25192(51) 0.62795(39) 1 4.146 O4 O 12 0.27689(31) 0 0 1 2.542 O5 O 6 0.22975(34) 0.45950(69) 0.25 1 4.146 O6 O 6 0.45726(39) 0.91452(78) 0.25 1 4.146 Ca2 Na 4 0.3333333 0.6666667 0.0707(79) 0.0793(63) 19.627 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0405(68) 19.627 K1 k 2 0 0 0.25 1 5.925 K2 k 6 0.5 0 0 0.379(15) 5.925 O7 O 6 0.2347(17) 0.4694(35) 0.75 0.2603(92) 9.814 O9 O 12 0.4643(34) 0.9286(69) 0.9799(52) 0.384(55) 19.627 O11 O 12 0.4763(75) 0.953(15) 0.75(23) 0.0549(70) 19.627 O12 O 12 0.4833(47) 0.9665(94) 0.0484(82) 0.275(58) 19.627 data_1173K _chemical_name_mineral ?Erionite? _cell_length_a 13.112339(68) _cell_length_b 13.112339(68) _cell_length_c 15.14628(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2255.262(31) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23786(20) 0.00065(22) 0.101891(95) 0.992 1.884 Si2 Si 12 0.09236(25) 0.42286(28) 0.25 0.974 1.884 O1 O 24 0.35025(27) 0.02379(26) 0.66228(25) 1 2.568 O2 O 12 0.09991(25) 0.19983(50) 0.11982(36) 1 2.568 O3 O 12 0.12625(26) 0.25250(53) 0.62760(40) 1 4.192 O4 O 12 0.27668(31) 0 0 1 2.568 O5 O 6 0.22950(36) 0.45901(71) 0.25 1 4.192 O6 O 6 0.45690(40) 0.91380(79) 0.25 1 4.192 Ca2 Na 4 0.3333333 0.6666667 0.0720(89) 0.0740(65) 19.686 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0407(69) 19.686 K1 k 2 0 0 0.25 1 5.925 K2 k 6 0.5 0 0 0.372(16) 5.925 O7 O 6 0.2345(18) 0.4690(35) 0.75 0.2593(94) 9.833 O9 O 12 0.4623(35) 0.9246(70) 0.9922(57) 0.388(54) 19.686 O11 O 12 0.4765(81) 0.953(16) 0.75(19) 0.0514(74) 19.686 O12 O 12 0.4920(57) 0.984(11) 0.0522(86) 0.267(58) 19.686 data_1188K _chemical_name_mineral ?Erionite? _cell_length_a 13.110100(70) _cell_length_b 13.110100(70) _cell_length_c 15.14710(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2254.614(32) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23791(22) 0.00065(25) 0.10186(10) 0.992 1.905 Si2 Si 12 0.09207(28) 0.42293(31) 0.25 0.974 1.905 O1 O 24 0.35030(28) 0.02410(28) 0.66239(27) 1 2.594 O2 O 12 0.10022(27) 0.20044(54) 0.11941(39) 1 2.594 O3 O 12 0.12617(29) 0.25234(57) 0.62782(43) 1 4.238 O4 O 12 0.27685(33) 0 0 1 2.594 O5 O 6 0.22924(38) 0.45848(77) 0.25 1 4.238 O6 O 6 0.45715(44) 0.91430(87) 0.25 1 4.238 Ca2 Na 4 0.3333333 0.6666667 0.067(11) 0.0649(72) 19.746 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0444(73) 19.746 K1 k 2 0 0 0.25 1 5.925 K2 k 6 0.5 0 0 0.353(17) 5.925 O7 O 6 0.2329(18) 0.4659(36) 0.75 0.279(10) 9.873 O9 O 12 0.4633(38) 0.9265(76) 0.9860(61) 0.394(63) 19.746 O11 O 12 0.474(12) 0.948(24) 0.7(13) 0.0370(76) 19.746 O12 O 12 0.4870(56) 0.974(11) 0.0486(91) 0.282(68) 19.746 data_1203K _chemical_name_mineral ?Erionite? _cell_length_a 13.107740(77) _cell_length_b 13.107740(77) _cell_length_c 15.14908(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2254.097(35) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23793(25) 0.00054(27) 0.10183(11) 0.992 1.926 Si2 Si 12 0.09173(31) 0.42217(34) 0.25 0.974 1.926 O1 O 24 0.35044(32) 0.02371(31) 0.66248(30) 1 2.62 O2 O 12 0.10027(31) 0.20054(61) 0.11937(45) 1 2.62 O3 O 12 0.12603(33) 0.25206(66) 0.62758(47) 1 4.284 O4 O 12 0.27670(38) 0 0 1 2.62 O5 O 6 0.22964(43) 0.45928(87) 0.25 1 4.284 O6 O 6 0.45698(49) 0.91396(98) 0.25 1 4.284 Ca2 Na 4 0.3333333 0.6666667 0.070(14) 0.0583(78) 19.805 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0470(80) 19.805 K1 k 2 0 0 0.25 1 6.087 K2 k 6 0.5 0 0 0.372(20) 6.087 O7 O 6 0.2307(21) 0.4614(42) 0.75 0.269(11) 9.902 O9 O 12 0.4603(42) 0.9206(85) 0.9873(67) 0.360(60) 19.805 O11 O 12 0.473(13) 0.946(26) 0.75(74) 0.0389(87) 19.805 O12 O 12 0.4882(58) 0.976(12) 0.0490(92) 0.293(68) 19.805 data_1218K _chemical_name_mineral ?Erionite? _cell_length_a 13.103610(87) _cell_length_b 13.103610(87) _cell_length_c 15.15015(18) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2252.836(40) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23817(29) 0.00063(35) 0.10192(14) 0.992 1.946 Si2 Si 12 0.09150(39) 0.42198(40) 0.25 0.974 1.946 O1 O 24 0.35028(38) 0.02318(38) 0.66284(36) 1 2.647 O2 O 12 0.10016(37) 0.20033(73) 0.11980(55) 1 2.647 O3 O 12 0.12555(40) 0.25109(81) 0.62635(58) 1 4.33 O4 O 12 0.27653(44) 0 0 1 2.647 O5 O 6 0.22918(53) 0.4584(11) 0.25 1 4.33 O6 O 6 0.45643(59) 0.9129(12) 0.25 1 4.33 Ca2 Na 4 0.3333333 0.6666667 0.072(25) 0.0387(97) 19.864 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.0420(94) 19.864 K1 k 2 0 0 0.25 1 6.141 K2 k 6 0.5 0 0 0.375(20) 6.141 O7 O 6 0.2290(25) 0.4581(51) 0.75 0.273(13) 9.932 O9 O 12 0.4583(44) 0.9166(87) 0.9806(73) 0.365(64) 19.864 O11 O 12 0.466(17) 0.931(33) 0.75(91) 0.036(10) 19.864 O12 O 12 0.4774(53) 0.955(11) 0.0499(99) 0.297(70) 19.864 data_1233K _chemical_name_mineral ?Erionite? _cell_length_a 13.10280(12) _cell_length_b 13.10280(12) _cell_length_c 15.15298(26) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2252.978(56) _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z' '-x, -x+y, z+1/2' '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-x+y, y, -z+1/2' '-x+y, y, z' '-y, -x, -z+1/2' '-y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'y, x, -z' 'y, x, z+1/2' 'x-y, -y, -z' 'x-y, -y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' 'x, y, z' 'x, x-y, -z+1/2' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1 Si 24 0.23798(41) 0.00001(47) 0.10164(20) 0.992 1.967 Si2 Si 12 0.09079(53) 0.42054(60) 0.25 0.974 1.967 O1 O 24 0.34874(56) 0.02356(57) 0.66368(52) 1 2.673 O2 O 12 0.09991(52) 0.1998(10) 0.11888(82) 1 2.673 O3 O 12 0.12579(56) 0.2516(11) 0.62742(83) 1 4.376 O4 O 12 0.27454(65) 0 0 1 2.673 O5 O 6 0.22932(72) 0.4586(14) 0.25 1 4.376 O6 O 6 0.45626(83) 0.9125(17) 0.25 1 4.376 Ca2 Na 4 0.3333333 0.6666667 0.07(19) 0.007(13) 19.924 Ca3 Ca 2 0.3333333 0.6666667 0.75 0.045(12) 19.924 K1 k 2 0 0 0.25 1 6.195 K2 k 6 0.5 0 0 0.227(44) 6.195 O7 O 6 0.2188(38) 0.4375(77) 0.75 0.250(16) 9.962 O9 O 12 0.4675(98) 0.935(20) 1.000(17) 0.48(26) 19.924 O11 O 12 0.486(17) 0.971(35) 0.7(43) 0.048(15) 19.924 O12 O 12 0.496(21) 0.992(41) 0.038(23) 0.31(27) 19.924