# generated using pymatgen data_Cr2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89023700 _cell_length_b 6.82454300 _cell_length_c 12.03672700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CuS4 _chemical_formula_sum 'Cr8 Cu4 S16' _cell_volume 483.85446664 _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 Cr Cr0 1 0.98740700 0.00000000 0.24392800 1.0 Cr Cr1 1 0.98740700 0.00000000 0.75607200 1.0 Cr Cr2 1 0.01259300 0.50000000 0.25607200 1.0 Cr Cr3 1 0.01259300 0.50000000 0.74392800 1.0 Cr Cr4 1 0.50000000 0.25000000 0.25000000 1.0 Cr Cr5 1 0.50000000 0.75000000 0.75000000 1.0 Cr Cr6 1 0.50000000 0.75000000 0.25000000 1.0 Cr Cr7 1 0.50000000 0.25000000 0.75000000 1.0 Cu Cu8 1 0.35654600 0.00000000 0.00000000 1.0 Cu Cu9 1 0.64345400 0.50000000 0.50000000 1.0 Cu Cu10 1 0.03720500 0.00000000 0.50000000 1.0 Cu Cu11 1 0.96279500 0.50000000 0.00000000 1.0 S S12 1 0.83488200 0.25327600 0.36424900 1.0 S S13 1 0.83488200 0.74672400 0.63575100 1.0 S S14 1 0.16511800 0.75327600 0.13575100 1.0 S S15 1 0.16511800 0.24672400 0.86424900 1.0 S S16 1 0.16511800 0.24672400 0.13575100 1.0 S S17 1 0.16511800 0.75327600 0.86424900 1.0 S S18 1 0.83488200 0.74672400 0.36424900 1.0 S S19 1 0.83488200 0.25327600 0.63575100 1.0 S S20 1 0.65001500 0.00000000 0.13753800 1.0 S S21 1 0.65001500 0.00000000 0.86246200 1.0 S S22 1 0.34998500 0.50000000 0.36246200 1.0 S S23 1 0.34998500 0.50000000 0.63753800 1.0 S S24 1 0.32086200 0.00000000 0.35683600 1.0 S S25 1 0.32086200 0.00000000 0.64316400 1.0 S S26 1 0.67913800 0.50000000 0.14316400 1.0 S S27 1 0.67913800 0.50000000 0.85683600 1.0