# generated using pymatgen data_Sn3Ir2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92106400 _cell_length_b 8.92106400 _cell_length_c 8.92106400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3Ir2S3 _chemical_formula_sum 'Sn12 Ir8 S12' _cell_volume 709.98629424 _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 Sn Sn0 1 0.67455400 0.00000000 0.16107200 1.0 Sn Sn1 1 0.32544600 0.00000000 0.83892800 1.0 Sn Sn2 1 0.32544600 0.00000000 0.16107200 1.0 Sn Sn3 1 0.67455400 0.00000000 0.83892800 1.0 Sn Sn4 1 0.16107200 0.67455400 0.00000000 1.0 Sn Sn5 1 0.83892800 0.32544600 0.00000000 1.0 Sn Sn6 1 0.16107200 0.32544600 0.00000000 1.0 Sn Sn7 1 0.83892800 0.67455400 0.00000000 1.0 Sn Sn8 1 0.00000000 0.16107200 0.67455400 1.0 Sn Sn9 1 0.00000000 0.83892800 0.32544600 1.0 Sn Sn10 1 0.00000000 0.16107200 0.32544600 1.0 Sn Sn11 1 0.00000000 0.83892800 0.67455400 1.0 Ir Ir12 1 0.72258600 0.27741400 0.27741400 1.0 Ir Ir13 1 0.27741400 0.27741400 0.72258600 1.0 Ir Ir14 1 0.27741400 0.72258600 0.27741400 1.0 Ir Ir15 1 0.72258600 0.72258600 0.72258600 1.0 Ir Ir16 1 0.27741400 0.72258600 0.72258600 1.0 Ir Ir17 1 0.72258600 0.72258600 0.27741400 1.0 Ir Ir18 1 0.72258600 0.27741400 0.72258600 1.0 Ir Ir19 1 0.27741400 0.27741400 0.27741400 1.0 S S20 1 0.18200300 0.50000000 0.62807200 1.0 S S21 1 0.81799700 0.50000000 0.37192800 1.0 S S22 1 0.81799700 0.50000000 0.62807200 1.0 S S23 1 0.18200300 0.50000000 0.37192800 1.0 S S24 1 0.62807200 0.18200300 0.50000000 1.0 S S25 1 0.37192800 0.81799700 0.50000000 1.0 S S26 1 0.62807200 0.81799700 0.50000000 1.0 S S27 1 0.37192800 0.18200300 0.50000000 1.0 S S28 1 0.50000000 0.62807200 0.18200300 1.0 S S29 1 0.50000000 0.37192800 0.81799700 1.0 S S30 1 0.50000000 0.62807200 0.81799700 1.0 S S31 1 0.50000000 0.37192800 0.18200300 1.0