# generated using pymatgen data_Cr2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63195300 _cell_length_b 6.95037100 _cell_length_c 11.95759700 _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 468.07012372 _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 0.50000000 0.00000000 0.00000000 1.0 Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0 Cr Cr2 1 0.00000000 0.50000000 0.50000000 1.0 Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0 Cr Cr4 1 0.02011000 0.75000000 0.24443400 1.0 Cr Cr5 1 0.97989000 0.25000000 0.75556600 1.0 Cr Cr6 1 0.52011000 0.25000000 0.25556600 1.0 Cr Cr7 1 0.47989000 0.75000000 0.74443400 1.0 Cu Cu8 1 0.89871600 0.25000000 0.09132000 1.0 Cu Cu9 1 0.10128400 0.75000000 0.90868000 1.0 Cu Cu10 1 0.39871600 0.75000000 0.40868000 1.0 Cu Cu11 1 0.60128400 0.25000000 0.59132000 1.0 S S12 1 0.73298700 0.99132900 0.16977200 1.0 S S13 1 0.26701300 0.00867100 0.83022800 1.0 S S14 1 0.23298700 0.00867100 0.33022800 1.0 S S15 1 0.76701300 0.99132900 0.66977200 1.0 S S16 1 0.76701300 0.50867100 0.66977200 1.0 S S17 1 0.23298700 0.49132900 0.33022800 1.0 S S18 1 0.26701300 0.49132900 0.83022800 1.0 S S19 1 0.73298700 0.50867100 0.16977200 1.0 S S20 1 0.26211400 0.75000000 0.08250700 1.0 S S21 1 0.73788600 0.25000000 0.91749300 1.0 S S22 1 0.76211400 0.25000000 0.41749300 1.0 S S23 1 0.23788600 0.75000000 0.58250700 1.0 S S24 1 0.29180200 0.25000000 0.08769600 1.0 S S25 1 0.70819800 0.75000000 0.91230400 1.0 S S26 1 0.79180200 0.75000000 0.41230400 1.0 S S27 1 0.20819800 0.25000000 0.58769600 1.0