# generated using pymatgen data_Zr3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33405256 _cell_length_b 7.29740337 _cell_length_c 29.28893273 _cell_angle_alpha 60.09577949 _cell_angle_beta 60.17805391 _cell_angle_gamma 59.86443726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3S4 _chemical_formula_sum 'Zr24 S32' _cell_volume 1109.55134242 _cell_formula_units_Z 8 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 Zr Zr0 1 0.98192534 0.99181048 0.99754449 1.0 Zr Zr1 1 0.51253254 0.99089888 0.00308499 1.0 Zr Zr2 1 -0.00000000 0.50000000 0.12500000 1.0 Zr Zr3 1 0.98391643 0.01637222 0.36902547 1.0 Zr Zr4 1 -0.00000000 0.00000000 0.12500000 1.0 Zr Zr5 1 0.50000000 0.50000000 0.12500000 1.0 Zr Zr6 1 0.01807466 0.00818952 0.25245551 1.0 Zr Zr7 1 0.98300898 0.54299656 -0.00058982 1.0 Zr Zr8 1 0.51896604 0.00116605 0.37716662 1.0 Zr Zr9 1 0.51948873 0.46433048 0.37758629 1.0 Zr Zr10 1 0.48746746 0.00910112 0.24691501 1.0 Zr Zr11 1 0.98058614 0.98994389 0.74782082 1.0 Zr Zr12 1 0.01941386 0.01005611 0.50217918 1.0 Zr Zr13 1 0.01699102 0.45700344 0.25058982 1.0 Zr Zr14 1 -0.00000000 0.00000000 0.62500000 1.0 Zr Zr15 1 0.50000000 0.50000000 0.62500000 1.0 Zr Zr16 1 0.51896277 0.98327747 0.75426169 1.0 Zr Zr17 1 0.48103723 0.01672253 0.49573831 1.0 Zr Zr18 1 0.01975571 0.45953339 0.50191068 1.0 Zr Zr19 1 0.50000000 0.00000000 0.62500000 1.0 Zr Zr20 1 0.01608357 0.98362778 0.88097453 1.0 Zr Zr21 1 0.48051127 0.53566952 0.87241371 1.0 Zr Zr22 1 0.98024429 0.54046661 0.74808932 1.0 Zr Zr23 1 0.48103396 0.99883395 0.87283338 1.0 S S24 1 0.24566231 0.25571653 0.06173514 1.0 S S25 1 0.27416855 0.23540923 0.17925500 1.0 S S26 1 0.25213147 0.75071857 0.06005106 1.0 S S27 1 0.24173204 0.74077753 0.19011747 1.0 S S28 1 0.25822051 0.23893717 0.31358205 1.0 S S29 1 0.75826796 0.25922247 0.05988253 1.0 S S30 1 0.72583145 0.76459077 0.07074500 1.0 S S31 1 0.26155129 0.73978688 0.31382067 1.0 S S32 1 0.74786853 0.24928143 0.18994894 1.0 S S33 1 0.23865149 0.26701592 0.43055499 1.0 S S34 1 0.24772120 0.75169447 0.43621971 1.0 S S35 1 0.72954239 0.26758726 0.30699295 1.0 S S36 1 0.25427575 0.25064134 0.56381214 1.0 S S37 1 0.75433769 0.74428347 0.18826486 1.0 S S38 1 0.75903476 0.23850461 0.43931424 1.0 S S39 1 0.75367808 0.74892643 0.31045612 1.0 S S40 1 0.24381304 0.24770527 0.69059201 1.0 S S41 1 0.25522320 0.73834014 0.56369243 1.0 S S42 1 0.26308465 0.74298872 0.68801738 1.0 S S43 1 0.73691535 0.25701128 0.56198262 1.0 S S44 1 0.24142953 0.25952294 0.81073414 1.0 S S45 1 0.75857047 0.74047706 0.43926586 1.0 S S46 1 0.74477680 0.26165986 0.68630757 1.0 S S47 1 0.75618696 0.75229373 0.55940799 1.0 S S48 1 0.24096524 0.76149539 0.81068576 1.0 S S49 1 0.24632192 0.25107357 0.93954388 1.0 S S50 1 0.27045761 0.73241274 0.94300705 1.0 S S51 1 0.75227880 0.24830553 0.81378029 1.0 S S52 1 0.74572425 0.74935866 0.68618786 1.0 S S53 1 0.73844871 0.26021312 0.93617933 1.0 S S54 1 0.76134851 0.73298408 0.81944501 1.0 S S55 1 0.74177949 0.76106283 0.93641795 1.0