# generated using pymatgen data_TiCrCuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41204700 _cell_length_b 11.10034500 _cell_length_c 12.44623100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrCuS4 _chemical_formula_sum 'Ti4 Cr4 Cu4 S16' _cell_volume 471.39974027 _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 Ti Ti0 1 0.00000000 0.80082500 0.11167700 1.0 Ti Ti1 1 0.50000000 0.19917500 0.61167700 1.0 Ti Ti2 1 0.50000000 0.66379600 0.42212700 1.0 Ti Ti3 1 0.00000000 0.33620400 0.92212700 1.0 Cr Cr4 1 0.50000000 0.69775200 0.87862200 1.0 Cr Cr5 1 0.00000000 0.30224800 0.37862200 1.0 Cr Cr6 1 0.00000000 0.83660000 0.58650700 1.0 Cr Cr7 1 0.50000000 0.16340000 0.08650700 1.0 Cu Cu8 1 0.50000000 0.48145600 0.67799700 1.0 Cu Cu9 1 0.00000000 0.02670000 0.32916500 1.0 Cu Cu10 1 0.00000000 0.51854400 0.17799700 1.0 Cu Cu11 1 0.50000000 0.97330000 0.82916500 1.0 S S12 1 0.00000000 0.68883500 0.28665600 1.0 S S13 1 0.50000000 0.81104100 0.71245500 1.0 S S14 1 0.50000000 0.31116500 0.78665600 1.0 S S15 1 0.00000000 0.18895900 0.21245500 1.0 S S16 1 0.50000000 0.64952700 0.06542000 1.0 S S17 1 0.00000000 0.84687300 0.92628500 1.0 S S18 1 0.00000000 0.35047300 0.56542000 1.0 S S19 1 0.50000000 0.15312700 0.42628500 1.0 S S20 1 0.00000000 0.62602300 0.55649600 1.0 S S21 1 0.50000000 0.87213700 0.45105700 1.0 S S22 1 0.50000000 0.37397700 0.05649600 1.0 S S23 1 0.00000000 0.12786300 0.95105700 1.0 S S24 1 0.00000000 0.55730900 0.83541300 1.0 S S25 1 0.50000000 0.94618200 0.16012200 1.0 S S26 1 0.50000000 0.44269100 0.33541300 1.0 S S27 1 0.00000000 0.05381800 0.66012200 1.0