# generated using pymatgen data_Ce20Ti11(S22O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.31113432 _cell_length_b 14.15526049 _cell_length_c 22.44107206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce20Ti11(S22O3)2 _chemical_formula_sum 'Ce40 Ti22 S88 O12' _cell_volume 3275.42689246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.66894846 0.94568821 0.46926176 1.0 Ce Ce1 1 0.38141990 0.75000000 0.53188976 1.0 Ce Ce2 1 0.95111330 0.04019173 0.16074093 1.0 Ce Ce3 1 0.93364034 0.75000000 0.96874874 1.0 Ce Ce4 1 0.63630650 0.53681388 0.83512284 1.0 Ce Ce5 1 0.06635966 0.25000000 0.46874874 1.0 Ce Ce6 1 0.36369350 0.03681388 0.16487716 1.0 Ce Ce7 1 0.63227393 0.25000000 0.66042281 1.0 Ce Ce8 1 0.63630650 0.96318612 0.66487716 1.0 Ce Ce9 1 0.95557055 0.75000000 0.34106736 1.0 Ce Ce10 1 0.61858010 0.25000000 0.46811024 1.0 Ce Ce11 1 0.95111330 0.45980827 0.33925907 1.0 Ce Ce12 1 0.63630650 0.96318612 0.83512284 1.0 Ce Ce13 1 0.63227393 0.25000000 0.83957719 1.0 Ce Ce14 1 0.61858010 0.25000000 0.03188976 1.0 Ce Ce15 1 0.63630650 0.53681388 0.66487716 1.0 Ce Ce16 1 0.36369350 0.46318612 0.33512284 1.0 Ce Ce17 1 0.93364034 0.75000000 0.53125126 1.0 Ce Ce18 1 0.38141990 0.75000000 0.96811024 1.0 Ce Ce19 1 0.36772607 0.75000000 0.16042281 1.0 Ce Ce20 1 0.66894846 0.94568821 0.03073824 1.0 Ce Ce21 1 0.06635966 0.25000000 0.03125126 1.0 Ce Ce22 1 0.33105154 0.05431179 0.53073824 1.0 Ce Ce23 1 0.04888670 0.54019173 0.83925907 1.0 Ce Ce24 1 0.66894846 0.55431179 0.46926176 1.0 Ce Ce25 1 0.33105154 0.44568821 0.96926176 1.0 Ce Ce26 1 0.04442945 0.25000000 0.84106736 1.0 Ce Ce27 1 0.95111330 0.04019173 0.33925907 1.0 Ce Ce28 1 0.36772607 0.75000000 0.33957719 1.0 Ce Ce29 1 0.04888670 0.95980827 0.66074093 1.0 Ce Ce30 1 0.04888670 0.95980827 0.83925907 1.0 Ce Ce31 1 0.95111330 0.45980827 0.16074093 1.0 Ce Ce32 1 0.36369350 0.46318612 0.16487716 1.0 Ce Ce33 1 0.95557055 0.75000000 0.15893264 1.0 Ce Ce34 1 0.04442945 0.25000000 0.65893264 1.0 Ce Ce35 1 0.33105154 0.44568821 0.53073824 1.0 Ce Ce36 1 0.36369350 0.03681388 0.33512284 1.0 Ce Ce37 1 0.04888670 0.54019173 0.66074093 1.0 Ce Ce38 1 0.66894846 0.55431179 0.03073824 1.0 Ce Ce39 1 0.33105154 0.05431179 0.96926176 1.0 Ti Ti40 1 0.33367693 0.13397386 0.75000000 1.0 Ti Ti41 1 0.84535143 0.11637079 0.56223728 1.0 Ti Ti42 1 0.33763758 0.90174564 0.75000000 1.0 Ti Ti43 1 0.15464857 0.88362921 0.43776272 1.0 Ti Ti44 1 0.15464857 0.61637079 0.43776272 1.0 Ti Ti45 1 0.86058609 0.25000000 0.25000000 1.0 Ti Ti46 1 0.84535143 0.11637079 0.93776272 1.0 Ti Ti47 1 0.66236242 0.40174564 0.25000000 1.0 Ti Ti48 1 0.66236242 0.09825436 0.25000000 1.0 Ti Ti49 1 0.13941391 0.75000000 0.75000000 1.0 Ti Ti50 1 0.54143648 0.75000000 0.75000000 1.0 Ti Ti51 1 0.33763758 0.59825436 0.75000000 1.0 Ti Ti52 1 0.45856352 0.25000000 0.25000000 1.0 Ti Ti53 1 0.84535143 0.38362921 0.93776272 1.0 Ti Ti54 1 0.33367693 0.36602614 0.75000000 1.0 Ti Ti55 1 0.83909709 0.75000000 0.75000000 1.0 Ti Ti56 1 0.15464857 0.61637079 0.06223728 1.0 Ti Ti57 1 0.16090291 0.25000000 0.25000000 1.0 Ti Ti58 1 0.66632307 0.63397386 0.25000000 1.0 Ti Ti59 1 0.84535143 0.38362921 0.56223728 1.0 Ti Ti60 1 0.66632307 0.86602614 0.25000000 1.0 Ti Ti61 1 0.15464857 0.88362921 0.06223728 1.0 S S62 1 0.57107611 0.11562834 0.75000000 1.0 S S63 1 0.32087806 0.25000000 0.33331467 1.0 S S64 1 0.50253402 0.90988156 0.93419646 1.0 S S65 1 0.91617593 0.61362342 0.42883904 1.0 S S66 1 0.39677170 0.87948140 0.43064638 1.0 S S67 1 0.16355008 0.43624122 0.42459327 1.0 S S68 1 0.49746598 0.40988156 0.06580354 1.0 S S69 1 0.91617593 0.61362342 0.07116096 1.0 S S70 1 0.16081891 0.61829854 0.17116468 1.0 S S71 1 0.83641150 0.38091263 0.04770883 1.0 S S72 1 0.16081891 0.88170146 0.32883532 1.0 S S73 1 0.91617593 0.88637658 0.42883904 1.0 S S74 1 0.66191145 0.25000000 0.31880203 1.0 S S75 1 0.15575397 0.42276123 0.25000000 1.0 S S76 1 0.39677170 0.62051860 0.06935362 1.0 S S77 1 0.89936152 0.88468167 0.25000000 1.0 S S78 1 0.83644992 0.93624122 0.92459327 1.0 S S79 1 0.83641150 0.38091263 0.45229117 1.0 S S80 1 0.39677170 0.62051860 0.43064638 1.0 S S81 1 0.16081891 0.61829854 0.32883532 1.0 S S82 1 0.50253402 0.59011844 0.93419646 1.0 S S83 1 0.33341319 0.49054713 0.66856058 1.0 S S84 1 0.32767866 0.25000000 0.50964967 1.0 S S85 1 0.16358850 0.88091263 0.95229117 1.0 S S86 1 0.83918109 0.11829854 0.82883532 1.0 S S87 1 0.66658681 0.99054713 0.16856058 1.0 S S88 1 0.83641150 0.11908737 0.04770883 1.0 S S89 1 0.49746598 0.09011844 0.06580354 1.0 S S90 1 0.67232134 0.75000000 0.49035033 1.0 S S91 1 0.10063848 0.38468167 0.75000000 1.0 S S92 1 0.66658681 0.50945287 0.33143942 1.0 S S93 1 0.00338411 0.25000000 0.33551034 1.0 S S94 1 0.33341319 0.49054713 0.83143942 1.0 S S95 1 0.50253402 0.59011844 0.56580354 1.0 S S96 1 0.08382407 0.38637658 0.57116096 1.0 S S97 1 0.83644992 0.93624122 0.57540673 1.0 S S98 1 0.16355008 0.06375878 0.42459327 1.0 S S99 1 0.57107611 0.38437166 0.75000000 1.0 S S100 1 0.16355008 0.43624122 0.07540673 1.0 S S101 1 0.10063848 0.11531833 0.75000000 1.0 S S102 1 0.89936152 0.61531833 0.25000000 1.0 S S103 1 0.50253402 0.90988156 0.56580354 1.0 S S104 1 0.60322830 0.37948140 0.93064638 1.0 S S105 1 0.33779924 0.25000000 0.67037054 1.0 S S106 1 0.16081891 0.88170146 0.17116468 1.0 S S107 1 0.83918109 0.38170146 0.82883532 1.0 S S108 1 0.33341319 0.00945287 0.83143942 1.0 S S109 1 0.83641150 0.11908737 0.45229117 1.0 S S110 1 0.16358850 0.88091263 0.54770883 1.0 S S111 1 0.49746598 0.09011844 0.43419646 1.0 S S112 1 0.83644992 0.56375878 0.92459327 1.0 S S113 1 0.60322830 0.12051860 0.93064638 1.0 S S114 1 0.67912194 0.75000000 0.83331467 1.0 S S115 1 0.39677170 0.87948140 0.06935362 1.0 S S116 1 0.33808855 0.75000000 0.68119797 1.0 S S117 1 0.08382407 0.38637658 0.92883904 1.0 S S118 1 0.16358850 0.61908737 0.54770883 1.0 S S119 1 0.15575397 0.07723877 0.25000000 1.0 S S120 1 0.83918109 0.11829854 0.67116468 1.0 S S121 1 0.66220076 0.75000000 0.17037054 1.0 S S122 1 0.84424603 0.57723877 0.75000000 1.0 S S123 1 0.08382407 0.11362342 0.92883904 1.0 S S124 1 0.91617593 0.88637658 0.07116096 1.0 S S125 1 0.66191145 0.25000000 0.18119797 1.0 S S126 1 0.99661589 0.75000000 0.83551034 1.0 S S127 1 0.00338411 0.25000000 0.16448966 1.0 S S128 1 0.66658681 0.99054713 0.33143942 1.0 S S129 1 0.42892389 0.61562834 0.25000000 1.0 S S130 1 0.33341319 0.00945287 0.66856058 1.0 S S131 1 0.32087806 0.25000000 0.16668533 1.0 S S132 1 0.99661589 0.75000000 0.66448966 1.0 S S133 1 0.08382407 0.11362342 0.57116096 1.0 S S134 1 0.67232134 0.75000000 0.00964967 1.0 S S135 1 0.32767866 0.25000000 0.99035033 1.0 S S136 1 0.16358850 0.61908737 0.95229117 1.0 S S137 1 0.33808855 0.75000000 0.81880203 1.0 S S138 1 0.67912194 0.75000000 0.66668533 1.0 S S139 1 0.42892389 0.88437166 0.25000000 1.0 S S140 1 0.60322830 0.12051860 0.56935362 1.0 S S141 1 0.66658681 0.50945287 0.16856058 1.0 S S142 1 0.83644992 0.56375878 0.57540673 1.0 S S143 1 0.66220076 0.75000000 0.32962946 1.0 S S144 1 0.49746598 0.40988156 0.43419646 1.0 S S145 1 0.60322830 0.37948140 0.56935362 1.0 S S146 1 0.83918109 0.38170146 0.67116468 1.0 S S147 1 0.84424603 0.92276123 0.75000000 1.0 S S148 1 0.33779924 0.25000000 0.82962946 1.0 S S149 1 0.16355008 0.06375878 0.07540673 1.0 O O150 1 0.14238947 0.75000000 0.43808457 1.0 O O151 1 0.85410745 0.10933459 0.25000000 1.0 O O152 1 0.53029611 0.60848004 0.75000000 1.0 O O153 1 0.46970389 0.10848004 0.25000000 1.0 O O154 1 0.85761053 0.25000000 0.93808457 1.0 O O155 1 0.53029611 0.89151996 0.75000000 1.0 O O156 1 0.14238947 0.75000000 0.06191543 1.0 O O157 1 0.14589255 0.89066541 0.75000000 1.0 O O158 1 0.85410745 0.39066541 0.25000000 1.0 O O159 1 0.85761053 0.25000000 0.56191543 1.0 O O160 1 0.14589255 0.60933459 0.75000000 1.0 O O161 1 0.46970389 0.39151996 0.25000000 1.0