# generated using pymatgen data_Zr3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31687000 _cell_length_b 7.35249135 _cell_length_c 24.32540970 _cell_angle_alpha 98.38021482 _cell_angle_beta 90.22714009 _cell_angle_gamma 119.70229150 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3S4 _chemical_formula_sum 'Zr24 S32' _cell_volume 1120.13536652 _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 0.24615700 0.10666500 0.62735600 1.0 Zr Zr1 1 0.25957900 0.62284600 0.62159300 1.0 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1.0 Zr Zr3 1 0.00564900 0.23471300 0.25526800 1.0 Zr Zr4 1 0.50000000 0.50000000 0.50000000 1.0 Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0 Zr Zr6 1 0.75384300 0.89333500 0.37264400 1.0 Zr Zr7 1 0.78287500 0.64299500 0.62588000 1.0 Zr Zr8 1 0.00834300 0.78149200 0.24872700 1.0 Zr Zr9 1 0.46437800 0.23714700 0.24813900 1.0 Zr Zr10 1 0.74042100 0.37715400 0.37840700 1.0 Zr Zr11 1 0.74052000 0.34896400 0.87739800 1.0 Zr Zr12 1 0.25948000 0.65103600 0.12260200 1.0 Zr Zr13 1 0.21712500 0.35700500 0.37412000 1.0 Zr Zr14 1 0.50000000 0.00000000 0.00000000 1.0 Zr Zr15 1 0.00000000 0.00000000 0.00000000 1.0 Zr Zr16 1 0.74410900 0.88395000 0.87301700 1.0 Zr Zr17 1 0.25589100 0.11605000 0.12698300 1.0 Zr Zr18 1 0.72419000 0.11539700 0.12261600 1.0 Zr Zr19 1 0.50000000 0.50000000 0.00000000 1.0 Zr Zr20 1 0.99435100 0.76528700 0.74473200 1.0 Zr Zr21 1 0.53562200 0.76285300 0.75186100 1.0 Zr Zr22 1 0.27581000 0.88460300 0.87738400 1.0 Zr Zr23 1 0.99165700 0.21850800 0.75127300 1.0 S S24 1 0.63089600 0.81562500 0.56253500 1.0 S S25 1 0.84468500 0.17556300 0.44276600 1.0 S S26 1 0.11521100 0.30295200 0.56458000 1.0 S S27 1 0.36940500 0.68308600 0.43506200 1.0 S S28 1 0.11290100 0.56199400 0.31188700 1.0 S S29 1 0.63059500 0.31691400 0.56493800 1.0 S S30 1 0.15531500 0.82443700 0.55723400 1.0 S S31 1 0.61975700 0.07138900 0.31202800 1.0 S S32 1 0.88478900 0.69704800 0.43542000 1.0 S S33 1 0.37858100 0.92469300 0.19208300 1.0 S S34 1 0.87108300 0.43568200 0.18921000 1.0 S S35 1 0.12886400 0.04385000 0.31948700 1.0 S S36 1 0.63040300 0.32193800 0.06123300 1.0 S S37 1 0.36910400 0.18437500 0.43746500 1.0 S S38 1 0.37024000 0.44249600 0.18540900 1.0 S S39 1 0.61396800 0.56504300 0.31101200 1.0 S S40 1 0.88135900 0.68302900 0.93692600 1.0 S S41 1 0.11519200 0.80816000 0.06164500 1.0 S S42 1 0.36896300 0.19625800 0.93604100 1.0 S S43 1 0.63103700 0.80374200 0.06395900 1.0 S S44 1 0.13133600 0.05832400 0.81430600 1.0 S S45 1 0.86866400 0.94167600 0.18569400 1.0 S S46 1 0.88480800 0.19184000 0.93835500 1.0 S S47 1 0.11864100 0.31697100 0.06307400 1.0 S S48 1 0.62976000 0.55750400 0.81459100 1.0 S S49 1 0.38603200 0.43495700 0.68898800 1.0 S S50 1 0.87113600 0.95615000 0.68051300 1.0 S S51 1 0.12891700 0.56431800 0.81079000 1.0 S S52 1 0.36959700 0.67806200 0.93876700 1.0 S S53 1 0.38024300 0.92861100 0.68797200 1.0 S S54 1 0.62141900 0.07530700 0.80791700 1.0 S S55 1 0.88709900 0.43800600 0.68811300 1.0