# generated using pymatgen data_Ba5(FeS2)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87195042 _cell_length_b 7.87195042 _cell_length_c 48.31585921 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5(FeS2)9 _chemical_formula_sum 'Ba20 Fe36 S72' _cell_volume 2994.01800218 _cell_formula_units_Z 4 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 Ba Ba0 1 0.75000000 0.75000000 0.77365820 1.0 Ba Ba1 1 0.75000000 0.75000000 0.87349644 1.0 Ba Ba2 1 0.25000000 0.25000000 0.12650356 1.0 Ba Ba3 1 0.75000000 0.75000000 0.46767201 1.0 Ba Ba4 1 0.25000000 0.25000000 0.43125505 1.0 Ba Ba5 1 0.75000000 0.75000000 0.27365820 1.0 Ba Ba6 1 0.25000000 0.25000000 0.62650356 1.0 Ba Ba7 1 0.75000000 0.75000000 0.37349644 1.0 Ba Ba8 1 0.25000000 0.25000000 0.03232799 1.0 Ba Ba9 1 0.25000000 0.25000000 0.72634180 1.0 Ba Ba10 1 0.25000000 0.25000000 0.53232799 1.0 Ba Ba11 1 0.25000000 0.25000000 0.22634180 1.0 Ba Ba12 1 0.75000000 0.75000000 0.67206300 1.0 Ba Ba13 1 0.25000000 0.25000000 0.93125505 1.0 Ba Ba14 1 0.75000000 0.75000000 0.06874495 1.0 Ba Ba15 1 0.25000000 0.25000000 0.32793700 1.0 Ba Ba16 1 0.75000000 0.75000000 0.17206300 1.0 Ba Ba17 1 0.75000000 0.75000000 0.96767201 1.0 Ba Ba18 1 0.75000000 0.75000000 0.56874495 1.0 Ba Ba19 1 0.25000000 0.25000000 0.82793700 1.0 Fe Fe20 1 0.25000000 0.75000000 0.39132481 1.0 Fe Fe21 1 0.25000000 0.75000000 0.44530445 1.0 Fe Fe22 1 0.75000000 0.25000000 0.55469555 1.0 Fe Fe23 1 0.75000000 0.25000000 0.78011819 1.0 Fe Fe24 1 0.75000000 0.25000000 0.10867519 1.0 Fe Fe25 1 0.75000000 0.25000000 0.60867519 1.0 Fe Fe26 1 0.25000000 0.75000000 0.33632504 1.0 Fe Fe27 1 0.75000000 0.25000000 0.21988181 1.0 Fe Fe28 1 0.75000000 0.25000000 0.44530445 1.0 Fe Fe29 1 0.25000000 0.75000000 0.55469555 1.0 Fe Fe30 1 0.75000000 0.25000000 0.89132481 1.0 Fe Fe31 1 0.25000000 0.75000000 0.89132481 1.0 Fe Fe32 1 0.25000000 0.75000000 0.94530445 1.0 Fe Fe33 1 0.75000000 0.25000000 0.16367496 1.0 Fe Fe34 1 0.25000000 0.75000000 0.83632504 1.0 Fe Fe35 1 0.25000000 0.75000000 0.50000000 1.0 Fe Fe36 1 0.75000000 0.25000000 0.39132481 1.0 Fe Fe37 1 0.25000000 0.75000000 0.10867519 1.0 Fe Fe38 1 0.75000000 0.25000000 0.66367496 1.0 Fe Fe39 1 0.25000000 0.75000000 0.60867519 1.0 Fe Fe40 1 0.75000000 0.25000000 0.94530445 1.0 Fe Fe41 1 0.25000000 0.75000000 0.16367496 1.0 Fe Fe42 1 0.75000000 0.25000000 0.28011819 1.0 Fe Fe43 1 0.75000000 0.25000000 0.71988181 1.0 Fe Fe44 1 0.75000000 0.25000000 0.33632504 1.0 Fe Fe45 1 0.75000000 0.25000000 0.50000000 1.0 Fe Fe46 1 0.25000000 0.75000000 0.28011819 1.0 Fe Fe47 1 0.25000000 0.75000000 0.00000000 1.0 Fe Fe48 1 0.75000000 0.25000000 0.05469555 1.0 Fe Fe49 1 0.25000000 0.75000000 0.66367496 1.0 Fe Fe50 1 0.25000000 0.75000000 0.05469555 1.0 Fe Fe51 1 0.25000000 0.75000000 0.78011819 1.0 Fe Fe52 1 0.25000000 0.75000000 0.71988181 1.0 Fe Fe53 1 0.25000000 0.75000000 0.21988181 1.0 Fe Fe54 1 0.75000000 0.25000000 0.00000000 1.0 Fe Fe55 1 0.75000000 0.25000000 0.83632504 1.0 S S56 1 0.43748664 0.86559396 0.91789765 1.0 S S57 1 0.59674256 0.40325744 0.25000000 1.0 S S58 1 0.60755047 0.07953384 0.30808635 1.0 S S59 1 0.86559396 0.06251336 0.91789765 1.0 S S60 1 0.57953384 0.10755047 0.19191365 1.0 S S61 1 0.56251336 0.13440604 0.08210235 1.0 S S62 1 0.62272176 0.07255502 0.63556131 1.0 S S63 1 0.56331139 0.37715767 0.47275094 1.0 S S64 1 0.87715767 0.43668861 0.52724906 1.0 S S65 1 0.12272176 0.57255502 0.36443869 1.0 S S66 1 0.43668861 0.87715767 0.02724906 1.0 S S67 1 0.37727824 0.57255502 0.86443869 1.0 S S68 1 0.87727824 0.07255502 0.13556131 1.0 S S69 1 0.62272176 0.42744498 0.13556131 1.0 S S70 1 0.09674256 0.59674256 0.25000000 1.0 S S71 1 0.92046616 0.10755047 0.69191365 1.0 S S72 1 0.37727824 0.92744498 0.36443869 1.0 S S73 1 0.39244953 0.57953384 0.19191365 1.0 S S74 1 0.57255502 0.12272176 0.86443869 1.0 S S75 1 0.63440604 0.06251336 0.41789765 1.0 S S76 1 0.12284233 0.56331139 0.47275094 1.0 S S77 1 0.06331139 0.87715767 0.52724906 1.0 S S78 1 0.60755047 0.42046616 0.80808635 1.0 S S79 1 0.39244953 0.92046616 0.69191365 1.0 S S80 1 0.63440604 0.43748664 0.91789765 1.0 S S81 1 0.13440604 0.93748664 0.08210235 1.0 S S82 1 0.07953384 0.60755047 0.80808635 1.0 S S83 1 0.56251336 0.36559396 0.58210235 1.0 S S84 1 0.06251336 0.86559396 0.41789765 1.0 S S85 1 0.59674256 0.09674256 0.75000000 1.0 S S86 1 0.36559396 0.93748664 0.58210235 1.0 S S87 1 0.12272176 0.92744498 0.86443869 1.0 S S88 1 0.07953384 0.89244953 0.30808635 1.0 S S89 1 0.42046616 0.60755047 0.30808635 1.0 S S90 1 0.09674256 0.90325744 0.75000000 1.0 S S91 1 0.92046616 0.39244953 0.19191365 1.0 S S92 1 0.92744498 0.37727824 0.86443869 1.0 S S93 1 0.07255502 0.87727824 0.63556131 1.0 S S94 1 0.93748664 0.13440604 0.58210235 1.0 S S95 1 0.57255502 0.37727824 0.36443869 1.0 S S96 1 0.56331139 0.12284233 0.97275094 1.0 S S97 1 0.13440604 0.56251336 0.58210235 1.0 S S98 1 0.57953384 0.39244953 0.69191365 1.0 S S99 1 0.87715767 0.06331139 0.02724906 1.0 S S100 1 0.93748664 0.36559396 0.08210235 1.0 S S101 1 0.42744498 0.62272176 0.63556131 1.0 S S102 1 0.40325744 0.90325744 0.25000000 1.0 S S103 1 0.89244953 0.07953384 0.80808635 1.0 S S104 1 0.42744498 0.87727824 0.13556131 1.0 S S105 1 0.12284233 0.93668861 0.97275094 1.0 S S106 1 0.86559396 0.43748664 0.41789765 1.0 S S107 1 0.37715767 0.93668861 0.47275094 1.0 S S108 1 0.89244953 0.42046616 0.30808635 1.0 S S109 1 0.37715767 0.56331139 0.97275094 1.0 S S110 1 0.90325744 0.09674256 0.25000000 1.0 S S111 1 0.92744498 0.12272176 0.36443869 1.0 S S112 1 0.06251336 0.63440604 0.91789765 1.0 S S113 1 0.43668861 0.62284233 0.52724906 1.0 S S114 1 0.93668861 0.12284233 0.47275094 1.0 S S115 1 0.62284233 0.06331139 0.52724906 1.0 S S116 1 0.62284233 0.43668861 0.02724906 1.0 S S117 1 0.36559396 0.56251336 0.08210235 1.0 S S118 1 0.42046616 0.89244953 0.80808635 1.0 S S119 1 0.93668861 0.37715767 0.97275094 1.0 S S120 1 0.07255502 0.62272176 0.13556131 1.0 S S121 1 0.90325744 0.40325744 0.75000000 1.0 S S122 1 0.40325744 0.59674256 0.75000000 1.0 S S123 1 0.06331139 0.62284233 0.02724906 1.0 S S124 1 0.43748664 0.63440604 0.41789765 1.0 S S125 1 0.87727824 0.42744498 0.63556131 1.0 S S126 1 0.10755047 0.92046616 0.19191365 1.0 S S127 1 0.10755047 0.57953384 0.69191365 1.0