# generated using pymatgen data_Zr6PS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59675015 _cell_length_b 12.39731297 _cell_length_c 15.20029073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6PS2 _chemical_formula_sum 'Zr24 P4 S8' _cell_volume 677.78153003 _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 Zr Zr0 1 0.00000000 0.03114026 0.10977987 1.0 Zr Zr1 1 0.00000000 0.96885974 0.89022013 1.0 Zr Zr2 1 0.50000000 0.46885974 0.60977987 1.0 Zr Zr3 1 0.50000000 0.53114026 0.39022013 1.0 Zr Zr4 1 0.00000000 0.41449161 0.24812214 1.0 Zr Zr5 1 0.00000000 0.58550839 0.75187786 1.0 Zr Zr6 1 0.50000000 0.08550839 0.74812214 1.0 Zr Zr7 1 0.50000000 0.91449161 0.25187786 1.0 Zr Zr8 1 0.00000000 0.08842808 0.58057898 1.0 Zr Zr9 1 0.00000000 0.91157192 0.41942102 1.0 Zr Zr10 1 0.50000000 0.41157192 0.08057898 1.0 Zr Zr11 1 0.50000000 0.58842808 0.91942102 1.0 Zr Zr12 1 0.00000000 0.34100868 0.47939587 1.0 Zr Zr13 1 0.00000000 0.65899132 0.52060413 1.0 Zr Zr14 1 0.50000000 0.15899132 0.97939587 1.0 Zr Zr15 1 0.50000000 0.84100868 0.02060413 1.0 Zr Zr16 1 0.00000000 0.69373070 0.29135777 1.0 Zr Zr17 1 0.00000000 0.30626930 0.70864223 1.0 Zr Zr18 1 0.50000000 0.80626930 0.79135777 1.0 Zr Zr19 1 0.50000000 0.19373070 0.20864223 1.0 Zr Zr20 1 0.00000000 0.62243099 0.08046027 1.0 Zr Zr21 1 0.00000000 0.37756901 0.91953973 1.0 Zr Zr22 1 0.50000000 0.87756901 0.58046027 1.0 Zr Zr23 1 0.50000000 0.12243099 0.41953973 1.0 P P24 1 0.00000000 0.25409060 0.08788812 1.0 P P25 1 0.00000000 0.74590940 0.91211188 1.0 P P26 1 0.50000000 0.24590940 0.58788812 1.0 P P27 1 0.50000000 0.75409060 0.41211188 1.0 S S28 1 0.00000000 0.06721647 0.29175431 1.0 S S29 1 0.00000000 0.93278353 0.70824569 1.0 S S30 1 0.50000000 0.43278353 0.79175431 1.0 S S31 1 0.50000000 0.56721647 0.20824569 1.0 S S32 1 0.00000000 0.81644798 0.14989867 1.0 S S33 1 0.00000000 0.18355202 0.85010133 1.0 S S34 1 0.50000000 0.68355202 0.64989867 1.0 S S35 1 0.50000000 0.31644798 0.35010133 1.0