# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Carey, T.' 'Corma, A.' 'Rey, F.' 'Tang, C.C.' 'Hriljac, J.A.' 'Anderson, P.A' data_Ag_Zeolite_A_300K _database_code_depnum_ccdc_archive 'CCDC 874242' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.597000(42) _cell_length_b 24.597000(42) _cell_length_c 24.597000(42) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14881.490(77) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09004(24) 0.18369(20) 1 1.030(44) Al1 Al+3 96 0 0.18376(21) 0.08942(25) 1 1.030(44) O1 O-2 96 0 0.10871(23) 0.24461(48) 1 2.266(90) O2 O-2 96 0 0.15003(51) 0.15121(49) 1 2.266(90) O3 O-2 192 0.05079(27) 0.05594(27) 0.17138(18) 1 2.266(90) I4 Ag+1 64 0.11962(20) 0.11962(20) 0.11962(20) 0.3342(84) 2.055(58) I2 Ag+1 64 0.08556(44) 0.08556(44) 0.08556(44) 0.1397(41) 2.055(58) I1 Ag+1 64 0.06906(24) 0.06906(24) 0.06906(24) 0.2029(43) 2.055(58) I3 Ag+1 64 0.10680(33) 0.10680(33) 0.10680(33) 0.2572(75) 2.055(58) I5 Ag+1 96 0 0.23363(28) 0.20482(24) 0.1262(10) 2.055(58) O4 O-2 8 0.25 0.25 0.25 0.235(25) 11.0(10) O5 O-2 192 0.94130(52) 0.0274(31) 0.0250(31) 0.2912(48) 11.0(10) O6 O-2 64 0.15587(84) 0.15587(84) 0.15587(84) 0.391(18) 11.0(10) #===END data_Ag_Zeolite_A_280K _database_code_depnum_ccdc_archive 'CCDC 874243' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.591620(46) _cell_length_b 24.591620(46) _cell_length_c 24.591620(46) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14871.727(83) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(24) 0.18364(20) 1 0.931(43) Al1 Al+3 96 0 0.18398(21) 0.08950(25) 1 0.931(43) O1 O-2 96 0 0.10841(23) 0.24440(48) 1 2.151(91) O2 O-2 96 0 0.15019(52) 0.15175(49) 1 2.151(91) O3 O-2 192 0.05066(27) 0.05600(27) 0.17143(18) 1 2.151(91) I1 Ag+1 64 0.11919(25) 0.11919(25) 0.11919(25) 0.336(13) 2.010(58) I12 Ag+1 64 0.09114(62) 0.09114(62) 0.09114(62) 0.1184(50) 2.010(58) I13 Ag+1 64 0.07076(16) 0.07076(16) 0.07076(16) 0.2404(32) 2.010(58) I14 Ag+1 64 0.10748(56) 0.10748(56) 0.10748(56) 0.2322(99) 2.010(58) I2 Ag+1 96 0 0.23421(28) 0.20373(24) 0.1275(10) 2.010(58) O4 O-2 8 0.25 0.25 0.25 0.205(25) 10.75(98) O5 O-2 192 0.94094(51) 0.0277(30) 0.0248(29) 0.2929(45) 10.75(98) O6 O-2 64 0.15720(72) 0.15720(72) 0.15720(72) 0.438(18) 10.75(98) #===END data_Ag_Zeolite_A_260K _database_code_depnum_ccdc_archive 'CCDC 874244' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.590180(47) _cell_length_b 24.590180(47) _cell_length_c 24.590180(47) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14869.115(85) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(25) 0.18364(21) 1 0.984(43) Al1 Al+3 96 0 0.18398(22) 0.08950(26) 1 0.984(43) O1 O-2 96 0 0.10840(24) 0.24440(50) 1 2.360(94) O2 O-2 96 0 0.15018(54) 0.15175(51) 1 2.360(94) O3 O-2 192 0.05066(28) 0.05600(28) 0.17143(19) 1 2.360(94) I1 Ag+1 64 0.11870(15) 0.11870(15) 0.11870(15) 0.3719(60) 2.422(74) I12 Ag+1 64 0.08961(50) 0.08961(50) 0.08961(50) 0.1270(32) 2.422(74) I13 Ag+1 64 0.07015(18) 0.07015(18) 0.07015(18) 0.2347(37) 2.422(74) I14 Ag+1 0 0.10646(24) 0.10646(24) 0.10646(24) 0.1906(50) 0 I2 Ag+1 96 0 0.23421(30) 0.20373(25) 0.1249(11) 2.422(74) O4 O-2 192 0(3100000) 0(47000) 0(160000) 0.0072(15) 10.3(15) O5 O-2 192 0.94094(52) 0.0277(30) 0.0248(30) 0.2853(58) 10.3(15) O6 O-2 64 0.15720(71) 0.15720(71) 0.15720(71) 0.388(18) 7.4(11) #===END data_Ag_Zeolite_A_240K _database_code_depnum_ccdc_archive 'CCDC 874245' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.593430(48) _cell_length_b 24.593430(48) _cell_length_c 24.593430(48) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14875.011(87) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(26) 0.18364(22) 1 1.037(44) Al1 Al+3 96 0 0.18398(22) 0.08950(27) 1 1.037(44) O1 O-2 96 0 0.10840(24) 0.24440(50) 1 2.251(94) O2 O-2 96 0 0.15018(54) 0.15175(51) 1 2.251(94) O3 O-2 192 0.05066(28) 0.05600(28) 0.17143(19) 1 2.251(94) I1 Ag+1 64 0.11830(15) 0.11830(15) 0.11830(15) 0.3593(61) 2.374(77) I12 Ag+1 64 0.08937(51) 0.08937(51) 0.08937(51) 0.1252(33) 2.374(77) I13 Ag+1 64 0.06999(19) 0.06999(19) 0.06999(19) 0.2221(38) 2.374(77) I14 Ag+1 0 0.10619(24) 0.10619(24) 0.10619(24) 0.1991(51) 0 I2 Ag+1 96 0 0.23434(31) 0.20358(26) 0.1229(11) 2.374(77) O4 O-2 192 0(860000) 0(540) 0(20000) 0.0019(15) 11.0(16) O5 O-2 192 0.94132(53) 0.0281(31) 0.0250(31) 0.2982(60) 11.0(16) O6 O-2 64 0.15847(58) 0.15847(58) 0.15847(58) 0.456(17) 6.59(90) #===END data_Ag_Zeolite_A_220K _database_code_depnum_ccdc_archive 'CCDC 874246' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.599470(53) _cell_length_b 24.599470(53) _cell_length_c 24.599470(53) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14885.974(97) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(26) 0.18364(22) 1 1.068(45) Al1 Al+3 96 0 0.18398(22) 0.08950(27) 1 1.068(45) O1 O-2 96 0 0.10840(24) 0.24440(49) 1 2.134(92) O2 O-2 96 0 0.15018(53) 0.15175(50) 1 2.134(92) O3 O-2 192 0.05066(28) 0.05600(28) 0.17143(19) 1 2.134(92) I1 Ag+1 64 0.11788(16) 0.11788(16) 0.11788(16) 0.3442(61) 2.372(79) I12 Ag+1 64 0.08951(53) 0.08951(53) 0.08951(53) 0.1257(34) 2.372(79) I13 Ag+1 64 0.06967(20) 0.06967(20) 0.06967(20) 0.2101(36) 2.372(79) I14 Ag+1 0 0.10566(23) 0.10566(23) 0.10566(23) 0.2173(51) 0 I2 Ag+1 96 0 0.23455(30) 0.20360(25) 0.1252(11) 2.372(79) O4 O-2 192 0(6100) 0(95) 0(180) 0.0026(15) 8.6(13) O5 O-2 192 0.94143(48) 0.0284(24) 0.0246(24) 0.2944(54) 8.6(13) O6 O-2 64 0.15924(50) 0.15924(50) 0.15924(50) 0.496(17) 6.49(81) #===END data_Ag_Zeolite_A_200K _database_code_depnum_ccdc_archive 'CCDC 874247' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.596190(57) _cell_length_b 24.596190(57) _cell_length_c 24.596190(57) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14880.02(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09002(28) 0.18365(23) 1 1.127(47) Al1 Al+3 96 0 0.18401(24) 0.08954(29) 1 1.127(47) O1 O-2 96 0 0.10839(25) 0.24448(52) 1 2.272(96) O2 O-2 96 0 0.15021(57) 0.15182(53) 1 2.272(96) O3 O-2 192 0.05066(30) 0.05596(30) 0.17149(20) 1 2.272(96) I1 Ag+1 64 0.11768(16) 0.11768(16) 0.11768(16) 0.3355(60) 2.311(83) I12 Ag+1 64 0.08916(61) 0.08916(61) 0.08916(61) 0.1153(37) 2.311(83) I13 Ag+1 64 0.06960(22) 0.06960(22) 0.06960(22) 0.2064(38) 2.311(83) I14 Ag+1 0 0.10499(24) 0.10499(24) 0.10499(24) 0.2199(50) 0 I2 Ag+1 96 0 0.23582(32) 0.20326(26) 0.1241(11) 2.311(83) O4 O-2 192 0(680000000) 0(210000000) 0(15000000) 0.0053(15) 9.3(14) O5 O-2 192 0.94134(49) 0.0278(29) 0.0250(29) 0.2981(56) 9.3(14) O6 O-2 64 0.15890(47) 0.15890(47) 0.15890(47) 0.524(16) 5.58(72) #===END data_Ag_Zeolite_A_180K _database_code_depnum_ccdc_archive 'CCDC 874248' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.585470(57) _cell_length_b 24.585470(57) _cell_length_c 24.585470(57) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14860.57(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09008(27) 0.18369(23) 1 0.975(47) Al1 Al+3 96 0 0.18407(23) 0.08955(28) 1 0.975(47) O1 O-2 96 0 0.10835(24) 0.24455(52) 1 2.173(93) O2 O-2 96 0 0.15040(56) 0.15193(53) 1 2.173(93) O3 O-2 192 0.05066(29) 0.05596(29) 0.17153(19) 1 2.173(93) I1 Ag+1 64 0.11918(22) 0.11918(22) 0.11918(22) 0.2580(74) 1.429(56) I12 Ag+1 64 0.08576(47) 0.08576(47) 0.08576(47) 0.1095(36) 1.429(56) I13 Ag+1 64 0.06820(21) 0.06820(21) 0.06820(21) 0.1969(35) 1.429(56) I14 Ag+1 64 0.10623(25) 0.10623(25) 0.10623(25) 0.3129(66) 1.429(56) I2 Ag+1 96 0 0.23685(30) 0.20325(24) 0.1228(10) 1.429(56) O4 O-2 8 0.25 0.25 0.25 0.230(24) 7.20(66) O5 O-2 192 0.94140(46) 0.0276(25) 0.0249(25) 0.2885(41) 7.20(66) O6 O-2 64 0.15878(45) 0.15878(45) 0.15878(45) 0.566(17) 7.20(66) #===END data_Ag_Zeolite_A_160K _database_code_depnum_ccdc_archive 'CCDC 874249' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.577010(57) _cell_length_b 24.577010(57) _cell_length_c 24.577010(57) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14845.24(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(28) 0.18364(24) 1 1.015(46) Al1 Al+3 96 0 0.18399(24) 0.08950(29) 1 1.015(46) O1 O-2 96 0 0.10838(25) 0.24440(52) 1 2.235(96) O2 O-2 96 0 0.15019(57) 0.15175(54) 1 2.235(96) O3 O-2 192 0.05066(30) 0.05600(30) 0.17144(20) 1 2.235(96) I1 Ag+1 64 0.11803(17) 0.11803(17) 0.11803(17) 0.3200(61) 1.944(79) I12 Ag+1 64 0.08825(50) 0.08825(50) 0.08825(50) 0.1147(32) 1.944(79) I13 Ag+1 64 0.06885(19) 0.06885(19) 0.06885(19) 0.2201(37) 1.944(79) I14 Ag+1 0 0.10580(22) 0.10580(22) 0.10580(22) 0.2225(52) 0 I2 Ag+1 96 0 0.23622(33) 0.20334(26) 0.1196(11) 1.944(79) O4 O-2 192 0(63000) 0(730000) 0(19000000) 0.0053(15) 8.8(14) O5 O-2 192 0.94131(49) 0.0278(28) 0.0251(29) 0.2990(57) 8.8(14) O6 O-2 64 0.15868(52) 0.15868(52) 0.15868(52) 0.499(17) 6.22(80) #===END data_Ag_Zeolite_A_140K _database_code_depnum_ccdc_archive 'CCDC 874250' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.570440(56) _cell_length_b 24.570440(56) _cell_length_c 24.570440(56) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14833.33(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09002(28) 0.18365(23) 1 1.051(46) Al1 Al+3 96 0 0.18400(24) 0.08952(29) 1 1.051(46) O1 O-2 96 0 0.10834(24) 0.24440(52) 1 2.224(95) O2 O-2 96 0 0.15023(57) 0.15177(54) 1 2.224(95) O3 O-2 192 0.05066(29) 0.05594(30) 0.17144(19) 1 2.224(95) I1 Ag+1 64 0.11832(16) 0.11832(16) 0.11832(16) 0.3230(59) 2.032(79) I12 Ag+1 64 0.08858(54) 0.08858(54) 0.08858(54) 0.1068(31) 2.032(79) I13 Ag+1 64 0.06885(17) 0.06885(17) 0.06885(17) 0.2317(37) 2.032(79) I14 Ag+1 0 0.10593(21) 0.10593(21) 0.10593(21) 0.2243(50) 0 I2 Ag+1 96 0 0.23621(32) 0.20291(26) 0.1205(11) 2.032(79) O4 O-2 192 0(27000000) 0(530000) 0(4300000) 0.0046(15) 10.0(15) O5 O-2 192 0.94131(50) 0.0279(30) 0.0249(31) 0.2989(59) 10.0(15) O6 O-2 64 0.15918(52) 0.15918(52) 0.15918(52) 0.519(17) 6.97(82) #===END data_Ag_Zeolite_A_120K _database_code_depnum_ccdc_archive 'CCDC 874251' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.564570(56) _cell_length_b 24.564570(56) _cell_length_c 24.564570(56) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14822.71(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(28) 0.18364(23) 1 1.039(46) Al1 Al+3 96 0 0.18398(24) 0.08950(29) 1 1.039(46) O1 O-2 96 0 0.10838(24) 0.24441(52) 1 2.181(95) O2 O-2 96 0 0.15019(57) 0.15176(54) 1 2.181(95) O3 O-2 192 0.05066(30) 0.05599(30) 0.17144(19) 1 2.181(95) I1 Ag+1 64 0.11828(16) 0.11828(16) 0.11828(16) 0.3300(60) 1.917(76) I12 Ag+1 64 0.08842(53) 0.08842(53) 0.08842(53) 0.1049(31) 1.917(76) I13 Ag+1 64 0.06878(17) 0.06878(17) 0.06878(17) 0.2337(36) 1.917(76) I14 Ag+1 0 0.10589(22) 0.10589(22) 0.10589(22) 0.2148(50) 0 I2 Ag+1 96 0 0.23629(33) 0.20268(26) 0.1181(11) 1.917(76) O4 O-2 192 0(24) 0(23000) 0(240) 0.0033(16) 10.0(15) O5 O-2 192 0.94120(51) 0.0278(30) 0.0248(31) 0.2997(60) 10.0(15) O6 O-2 64 0.15843(58) 0.15843(58) 0.15843(58) 0.501(18) 8.09(95) #===END data_Ag_Zeolite_A_100K _database_code_depnum_ccdc_archive 'CCDC 874252' #TrackingRef '- TCarey_AgA_CIF_files.cif' _chemical_name_mineral ?Ag_zeolite_A? _cell_length_a 24.559200(57) _cell_length_b 24.559200(57) _cell_length_c 24.559200(57) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14812.99(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.08999(28) 0.18364(24) 1 0.849(45) Al1 Al+3 96 0 0.18398(24) 0.08950(30) 1 0.849(45) O1 O-2 96 0 0.10840(25) 0.24440(53) 1 2.118(95) O2 O-2 96 0 0.15018(59) 0.15175(56) 1 2.118(95) O3 O-2 192 0.05066(30) 0.05600(31) 0.17143(20) 1 2.118(95) I1 Ag+1 64 0.11832(16) 0.11832(16) 0.11832(16) 0.3331(61) 1.897(77) I12 Ag+1 64 0.08731(53) 0.08731(53) 0.08731(53) 0.1005(32) 1.897(77) I13 Ag+1 64 0.06854(17) 0.06854(17) 0.06854(17) 0.2395(39) 1.897(77) I14 Ag+1 0 0.10608(21) 0.10608(21) 0.10608(21) 0.2153(52) 0 I2 Ag+1 96 0 0.23621(34) 0.20283(27) 0.1164(11) 1.897(77) O4 O-2 192 0(300) 0.23(94) 0.3(61) 0.0021(18) 10.0(16) O5 O-2 192 0.94110(53) 0.0274(32) 0.0244(32) 0.2911(62) 10.0(16) O6 O-2 64 0.15894(58) 0.15894(58) 0.15894(58) 0.493(18) 7.30(91) #===END # Attachment '- TCarey_Dehydrated_AgA_CIF_files.cif' ############################################################################### # Carey, T.;Corma, A.;Rey, F.;Tang, C.C.;Hriljac, J.A.;Anderson, P.A. (2012) # ChemComm (submitted March 2012) # The effect of extra framework species on the intrinsic negative thermal \ # expansion property of zeolites with the LTA topology ############################################################################### data_Dehydrated_Ag_Zeolite_A_300K _database_code_depnum_ccdc_archive 'CCDC 874253' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.663580(69) _cell_length_b 24.663580(69) _cell_length_c 24.663580(69) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15002.66(13) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09391(28) 0.18412(27) 1 0.702(44) Al1 Al+3 96 0 0.18530(29) 0.09136(30) 1 0.702(44) O1 O-2 96 0 0.11091(24) 0.24786(74) 1 1.385(88) O2 O-2 96 0 0.14760(56) 0.15150(59) 1 1.385(88) O3 O-2 192 0.05259(33) 0.05684(32) 0.17139(17) 1 1.385(88) Ag1 Ag+1 64 0.096440(30) 0.096440(30) 0.096440(30) 0.9694(31) 2.897(36) Ag2 Ag+1 96 0 0.22273(23) 0.20890(25) 0.1939(12) 2.897(36) Ag4 Ag+1 48 0 0 0.08061(28) 0.1683(16) 2.897(36) #===END data_Dehydrated_Ag_Zeolite_A_280K _database_code_depnum_ccdc_archive 'CCDC 874254' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.670460(60) _cell_length_b 24.670460(60) _cell_length_c 24.670460(60) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15015.22(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09367(27) 0.18418(26) 1 0.655(42) Al1 Al+3 96 0 0.18523(27) 0.09160(29) 1 0.655(42) O1 O-2 96 0 0.11068(23) 0.24791(69) 1 1.203(85) O2 O-2 96 0 0.14683(48) 0.15224(51) 1 1.203(85) O3 O-2 192 0.05244(30) 0.05675(29) 0.17124(16) 1 1.203(85) I1 Ag+1 64 0.096360(29) 0.096360(29) 0.096360(29) 0.9705(31) 2.821(35) I2 Ag+1 96 0 0.22390(22) 0.20841(24) 0.1886(12) 2.821(35) I4 Ag+1 48 0 0 0.08082(27) 0.1714(16) 2.821(35) #===END data_Dehydrated_Ag_Zeolite_A_260K _database_code_depnum_ccdc_archive 'CCDC 874255' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.673940(60) _cell_length_b 24.673940(60) _cell_length_c 24.673940(60) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15021.58(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09366(27) 0.18401(26) 1 0.679(42) Al1 Al+3 96 0 0.18529(27) 0.09163(29) 1 0.679(42) O1 O-2 96 0 0.11035(24) 0.24784(69) 1 1.272(85) O2 O-2 96 0 0.14705(49) 0.15198(52) 1 1.272(85) O3 O-2 192 0.05263(31) 0.05657(30) 0.17124(16) 1 1.272(85) I1 Ag+1 64 0.096320(29) 0.096320(29) 0.096320(29) 0.9653(31) 2.679(34) I2 Ag+1 96 0 0.22428(22) 0.20852(24) 0.1866(12) 2.679(34) I4 Ag+1 48 0 0 0.08034(27) 0.1717(16) 2.679(34) #===END data_Dehydrated_Ag_Zeolite_A_240K _database_code_depnum_ccdc_archive 'CCDC 874256' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.675240(59) _cell_length_b 24.675240(59) _cell_length_c 24.675240(59) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15023.95(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09373(27) 0.18391(25) 1 0.653(41) Al1 Al+3 96 0 0.18528(27) 0.09199(28) 1 0.653(41) O1 O-2 96 0 0.10977(23) 0.24757(66) 1 1.133(83) O2 O-2 96 0 0.14707(48) 0.15204(51) 1 1.133(83) O3 O-2 192 0.05282(30) 0.05659(30) 0.17083(16) 1 1.133(83) I1 Ag+1 64 0.096310(29) 0.096310(29) 0.096310(29) 0.9599(31) 2.605(33) I2 Ag+1 96 0 0.22467(22) 0.20817(23) 0.1854(12) 2.605(33) I4 Ag+1 48 0 0 0.07991(26) 0.1765(16) 2.605(33) #===END data_Dehydrated_Ag_Zeolite_A_220K _database_code_depnum_ccdc_archive 'CCDC 874257' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.676230(57) _cell_length_b 24.676230(57) _cell_length_c 24.676230(57) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15025.76(10) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09367(27) 0.18393(25) 1 0.613(40) Al1 Al+3 96 0 0.18528(27) 0.09229(29) 1 0.613(40) O1 O-2 96 0 0.10913(24) 0.24783(66) 1 1.007(81) O2 O-2 96 0 0.14710(47) 0.15222(50) 1 1.007(81) O3 O-2 192 0.05279(30) 0.05694(29) 0.17085(16) 1 1.007(81) I1 Ag+1 64 0.096340(29) 0.096340(29) 0.096340(29) 0.9617(31) 2.500(32) I2 Ag+1 96 0 0.22453(21) 0.20821(23) 0.1872(12) 2.500(32) I4 Ag+1 48 0 0 0.07985(25) 0.1803(16) 2.500(32) #===END data_Dehydrated_Ag_Zeolite_A_200K _database_code_depnum_ccdc_archive 'CCDC 874258' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.676870(63) _cell_length_b 24.676870(63) _cell_length_c 24.676870(63) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15026.93(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09387(26) 0.18397(25) 1 0.579(40) Al1 Al+3 96 0 0.18529(27) 0.09203(28) 1 0.579(40) O1 O-2 96 0 0.10898(24) 0.24793(66) 1 1.000(82) O2 O-2 96 0 0.14667(45) 0.15241(47) 1 1.000(82) O3 O-2 192 0.05287(30) 0.05667(29) 0.17080(16) 1 1.000(82) I1 Ag+1 64 0.096390(29) 0.096390(29) 0.096390(29) 0.9513(31) 2.445(32) I2 Ag+1 96 0 0.22475(22) 0.20821(23) 0.1833(12) 2.445(32) I4 Ag+1 48 0 0 0.07894(25) 0.1773(16) 2.445(32) #===END data_Dehydrated_Ag_Zeolite_A_180K _database_code_depnum_ccdc_archive 'CCDC 874259' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.677810(63) _cell_length_b 24.677810(63) _cell_length_c 24.677810(63) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15028.65(12) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09385(27) 0.18397(26) 1 0.498(40) Al1 Al+3 96 0 0.18532(28) 0.09202(29) 1 0.498(40) O1 O-2 96 0 0.10900(24) 0.24785(68) 1 0.897(81) O2 O-2 96 0 0.14672(46) 0.15235(48) 1 0.897(81) O3 O-2 192 0.05290(30) 0.05668(30) 0.17078(16) 1 0.897(81) I1 Ag+1 64 0.096420(29) 0.096420(29) 0.096420(29) 0.9646(31) 2.363(32) I2 Ag+1 96 0 0.22431(22) 0.20847(24) 0.1838(12) 2.363(32) I4 Ag+1 48 0 0 0.07889(25) 0.1792(16) 2.363(32) #===END data_Dehydrated_Ag_Zeolite_A_160K _database_code_depnum_ccdc_archive 'CCDC 874260' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.678850(61) _cell_length_b 24.678850(61) _cell_length_c 24.678850(61) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15030.55(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09394(26) 0.18399(25) 1 0.580(40) Al1 Al+3 96 0 0.18534(26) 0.09200(28) 1 0.580(40) O1 O-2 96 0 0.10892(23) 0.24784(65) 1 0.931(79) O2 O-2 96 0 0.14678(45) 0.15227(47) 1 0.931(79) O3 O-2 192 0.05287(29) 0.05670(29) 0.17080(16) 1 0.931(79) I1 Ag+1 64 0.096470(28) 0.096470(28) 0.096470(28) 0.9522(30) 2.322(31) I2 Ag+1 96 0 0.22428(21) 0.20839(23) 0.1829(11) 2.322(31) I4 Ag+1 48 0 0 0.07879(24) 0.1794(16) 2.322(31) #===END data_Dehydrated_Ag_Zeolite_A_140K _database_code_depnum_ccdc_archive 'CCDC 874261' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.679560(58) _cell_length_b 24.679560(58) _cell_length_c 24.679560(58) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15031.84(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09394(26) 0.18392(25) 1 0.434(39) Al1 Al+3 96 0 0.18553(26) 0.09191(27) 1 0.434(39) O1 O-2 96 0 0.10870(23) 0.24799(66) 1 0.787(78) O2 O-2 96 0 0.14669(44) 0.15212(47) 1 0.787(78) O3 O-2 192 0.05298(29) 0.05682(29) 0.17070(16) 1 0.787(78) I1 Ag+1 64 0.096490(28) 0.096490(28) 0.096490(28) 0.9601(30) 2.241(31) I2 Ag+1 96 0 0.22427(21) 0.20826(23) 0.1850(12) 2.241(31) I4 Ag+1 48 0 0 0.07851(25) 0.1764(16) 2.241(31) #===END data_Dehydrated_Ag_Zeolite_A_120K _database_code_depnum_ccdc_archive 'CCDC 874262' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.679920(62) _cell_length_b 24.679920(62) _cell_length_c 24.679920(62) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15032.50(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09394(26) 0.18381(25) 1 0.428(40) Al1 Al+3 96 0 0.18563(27) 0.09168(27) 1 0.428(40) O1 O-2 96 0 0.10825(24) 0.24857(70) 1 0.758(78) O2 O-2 96 0 0.14678(46) 0.15193(49) 1 0.758(78) O3 O-2 192 0.05306(30) 0.05669(30) 0.17066(16) 1 0.758(78) I1 Ag+1 64 0.096510(29) 0.096510(29) 0.096510(29) 0.9566(31) 2.163(31) I2 Ag+1 96 0 0.22403(21) 0.20827(23) 0.1862(12) 2.163(31) I4 Ag+1 48 0 0 0.07895(25) 0.1750(16) 2.163(31) #===END data_Dehydrated_Ag_Zeolite_A_100K _database_code_depnum_ccdc_archive 'CCDC 874263' #TrackingRef '- TCarey_Dehydrated_AgA_CIF_files.cif' _chemical_name_mineral ?dehydrated_AgA? _cell_length_a 24.680110(58) _cell_length_b 24.680110(58) _cell_length_c 24.680110(58) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 15032.85(11) _symmetry_space_group_name_H-M Fm-3c loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, y, -z' '-x, y, z' '-x+1/2, -z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' '-y+1/2, x+1/2, z+1/2' '-z, -x, -y' '-z, -x, y' '-z, x, -y' '-z, x, y' '-z+1/2, -y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, y+1/2, x+1/2' 'z, -x, -y' 'z, -x, y' 'z, x, -y' 'z, x, y' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'x, -y, -z' 'x, -y, z' 'x, y, -z' 'x, y, z' 'x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'x+1/2, z+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-x, -z, -y+1/2' '-x, -z, y+1/2' '-x, z, -y+1/2' '-x, z, y+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y, -x, -z+1/2' '-y, -x, z+1/2' '-y, x, -z+1/2' '-y, x, z+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' '-z, -y, -x+1/2' '-z, -y, x+1/2' '-z, y, -x+1/2' '-z, y, x+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'z, -y, -x+1/2' 'z, -y, x+1/2' 'z, y, -x+1/2' 'z, y, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y, -x, -z+1/2' 'y, -x, z+1/2' 'y, x, -z+1/2' 'y, x, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' 'x, -z, -y+1/2' 'x, -z, y+1/2' 'x, z, -y+1/2' 'x, z, y+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x, -z+1/2, -y' '-x, -z+1/2, y' '-x, z+1/2, -y' '-x, z+1/2, y' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y, -x+1/2, -z' '-y, -x+1/2, z' '-y, x+1/2, -z' '-y, x+1/2, z' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z, -y+1/2, -x' '-z, -y+1/2, x' '-z, y+1/2, -x' '-z, y+1/2, x' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z, -y+1/2, -x' 'z, -y+1/2, x' 'z, y+1/2, -x' 'z, y+1/2, x' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y, -x+1/2, -z' 'y, -x+1/2, z' 'y, x+1/2, -z' 'y, x+1/2, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x, -z+1/2, -y' 'x, -z+1/2, y' 'x, z+1/2, -y' 'x, z+1/2, y' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -z, -y' '-x+1/2, -z, y' '-x+1/2, z, -y' '-x+1/2, z, y' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y+1/2, -x, -z' '-y+1/2, -x, z' '-y+1/2, x, -z' '-y+1/2, x, z' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -y, -x' '-z+1/2, -y, x' '-z+1/2, y, -x' '-z+1/2, y, x' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -y, -x' 'z+1/2, -y, x' 'z+1/2, y, -x' 'z+1/2, y, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y+1/2, -x, -z' 'y+1/2, -x, z' 'y+1/2, x, -z' 'y+1/2, x, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -z, -y' 'x+1/2, -z, y' 'x+1/2, z, -y' 'x+1/2, z, y' 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+4 96 0 0.09433(25) 0.18354(24) 1 0.388(40) Al1 Al+3 96 0 0.18569(26) 0.09149(26) 1 0.388(40) O1 O-2 96 0 0.10780(24) 0.24749(64) 1 0.879(80) O2 O-2 96 0 0.14674(45) 0.15219(48) 1 0.879(80) O3 O-2 192 0.05306(30) 0.05647(30) 0.17075(17) 1 0.879(80) I1 Ag+1 64 0.096510(29) 0.096510(29) 0.096510(29) 0.9504(31) 2.063(30) I2 Ag+1 96 0 0.22368(21) 0.20835(24) 0.1850(12) 2.063(30) I4 Ag+1 48 0 0 0.07830(25) 0.1763(16) 2.063(30) #===END # Attachment '- TCarey_ITQ-29_CIF_files.cif' ############################################################################### # Carey, T.;Corma, A.;Rey, F.;Tang, C.C.;Hriljac, J.A.;Anderson, P.A. (2012) # ChemComm (submitted March 2012) # The effect of extra framework species on the intrinsic negative thermal \ # expansion property of zeolites with the LTA topology ############################################################################### data_ITQ-29_300K _database_code_depnum_ccdc_archive 'CCDC 874264' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.85317 _cell_length_b 11.85317 _cell_length_c 11.85317 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1665.342 _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.37007 0.18402 1 1.44(10) O1 O-2 12 0 0.5 0.22345 1 1.72(14) O2 O-2 12 0 0.29129 0.29129 1 1.72(14) O3 O-2 24 0.10858 0.10858 0.34809 1 1.72(14) #===END data_ITQ_29_280K _database_code_depnum_ccdc_archive 'CCDC 874265' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.85352 _cell_length_b 11.85352 _cell_length_c 11.85352 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1665.49 _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.37036 0.18392 1 1.60(11) O1 O-2 12 0 0.5 0.2259 1 2.22(14) O2 O-2 12 0 0.28999 0.28999 1 2.22(14) O3 O-2 24 0.10812 0.10812 0.34909 1 2.22(14) #===END data_ITQ-29_260K _database_code_depnum_ccdc_archive 'CCDC 874266' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.85502(12) _cell_length_b 11.85502(12) _cell_length_c 11.85502(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1666.122(52) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.37021(29) 0.18391(31) 1 1.51(11) O1 O-2 12 0 0.5 0.22532(72) 1 2.10(15) O2 O-2 12 0 0.29044(39) 0.29044(39) 1 2.10(15) O3 O-2 24 0.10818(35) 0.10818(35) 0.34870(41) 1 2.10(15) #===END data_ITQ-29_240K _database_code_depnum_ccdc_archive 'CCDC 874267' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.85722(12) _cell_length_b 11.85722(12) _cell_length_c 11.85722(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1667.050(50) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.37007(28) 0.18387(30) 1 1.48(11) O1 O-2 12 0 0.5 0.22461(69) 1 1.78(14) O2 O-2 12 0 0.29092(38) 0.29092(38) 1 1.78(14) O3 O-2 24 0.10825(34) 0.10825(34) 0.34841(39) 1 1.78(14) #===END data_ITQ-29_220K _database_code_depnum_ccdc_archive 'CCDC 874268' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.85799(12) _cell_length_b 11.85799(12) _cell_length_c 11.85799(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1667.375(51) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36996(28) 0.18387(31) 1 1.38(11) O1 O-2 12 0 0.5 0.22405(71) 1 1.75(14) O2 O-2 12 0 0.29139(38) 0.29139(38) 1 1.75(14) O3 O-2 24 0.10829(35) 0.10829(35) 0.34810(40) 1 1.75(14) #===END data_ITQ-29_200K _database_code_depnum_ccdc_archive 'CCDC 874269' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.86027(13) _cell_length_b 11.86027(13) _cell_length_c 11.86027(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1668.337(53) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36979(29) 0.18387(32) 1 1.18(11) O1 O-2 12 0 0.5 0.22311(73) 1 1.15(15) O2 O-2 12 0 0.29202(39) 0.29202(39) 1 1.15(15) O3 O-2 24 0.10833(36) 0.10833(36) 0.34777(42) 1 1.15(15) #===END data_ITQ-29_180K _database_code_depnum_ccdc_archive 'CCDC 874270' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.86017(15) _cell_length_b 11.86017(15) _cell_length_c 11.86017(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1668.295(64) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36985(35) 0.18387(39) 1 1.16(13) O1 O-2 12 0 0.5 0.22346(88) 1 1.19(18) O2 O-2 12 0 0.29179(48) 0.29179(48) 1 1.19(18) O3 O-2 24 0.10831(43) 0.10831(43) 0.34789(50) 1 1.19(18) #===END data_ITQ-29_160K _database_code_depnum_ccdc_archive 'CCDC 874271' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.86345(14) _cell_length_b 11.86345(14) _cell_length_c 11.86345(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1669.679(57) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36895(28) 0.18408(31) 1 1.51(13) O1 O-2 12 0 0.5 0.21903(74) 1 1.59(17) O2 O-2 12 0 0.29435(41) 0.29435(41) 1 1.59(17) O3 O-2 24 0.10842(35) 0.10842(35) 0.34590(47) 1 1.59(17) #===END data_ITQ-29_140K _database_code_depnum_ccdc_archive 'CCDC 874272' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.86608(17) _cell_length_b 11.86608(17) _cell_length_c 11.86608(17) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1670.790(73) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36878(36) 0.18452(39) 1 1.00(17) O1 O-2 12 0 0.5 0.21728(95) 1 1.19(22) O2 O-2 12 0 0.29519(53) 0.29519(53) 1 1.19(22) O3 O-2 24 0.10930(45) 0.10930(45) 0.34549(60) 1 1.19(22) #===END data_ITQ-29_120K _database_code_depnum_ccdc_archive 'CCDC 874273' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.86965(32) _cell_length_b 11.86965(32) _cell_length_c 11.86965(32) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1672.30(14) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.37020(80) 0.18501(85) 1 0.00(33) O1 O-2 12 0 0.5 0.2166(20) 1 0.00(43) O2 O-2 12 0 0.2976(11) 0.2976(11) 1 0.00(43) O3 O-2 24 0.11452(94) 0.11452(94) 0.3509(12) 1 0.00(43) #===END data_ITQ-29_100K _database_code_depnum_ccdc_archive 'CCDC 874274' #TrackingRef '- TCarey_ITQ-29_CIF_files.cif' _chemical_name_mineral ?ITQ-29? _cell_length_a 11.87250(29) _cell_length_b 11.87250(29) _cell_length_c 11.87250(29) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1673.50(12) _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' '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+4 24 0 0.36931(59) 0.18425(63) 1 0.08(27) O1 O-2 12 0 0.5 0.2124(15) 1 0.11(35) O2 O-2 12 0 0.29447(87) 0.29447(87) 1 0.11(35) O3 O-2 24 0.11426(70) 0.11426(70) 0.34631(95) 1 0.11(35) #===END