# generated using pymatgen data_Cs4MoIrBr12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54985379 _cell_length_b 7.54985379 _cell_length_c 11.02761208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4MoIrBr12 _chemical_formula_sum 'Cs4 Mo1 Ir1 Br12' _cell_volume 628.57711094 _cell_formula_units_Z 1 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 Cs Cs0 1 0.50000000 0.00000000 0.75711351 1.0 Cs Cs1 1 0.00000000 0.50000000 0.24288649 1.0 Cs Cs2 1 0.50000000 0.00000000 0.24288649 1.0 Cs Cs3 1 0.00000000 0.50000000 0.75711351 1.0 Mo Mo4 1 0.50000000 0.50000000 0.50000000 1.0 Ir Ir5 1 0.00000000 0.00000000 0.00000000 1.0 Br Br6 1 0.00000000 0.00000000 0.77202761 1.0 Br Br7 1 0.50000000 0.50000000 0.26642600 1.0 Br Br8 1 0.73690967 0.73690967 0.50000000 1.0 Br Br9 1 0.23321942 0.23321942 0.00000000 1.0 Br Br10 1 0.73690967 0.26309033 0.50000000 1.0 Br Br11 1 0.23321942 0.76678058 0.00000000 1.0 Br Br12 1 0.00000000 0.00000000 0.22797239 1.0 Br Br13 1 0.50000000 0.50000000 0.73357400 1.0 Br Br14 1 0.26309033 0.26309033 0.50000000 1.0 Br Br15 1 0.76678058 0.76678058 0.00000000 1.0 Br Br16 1 0.26309033 0.73690967 0.50000000 1.0 Br Br17 1 0.76678058 0.23321942 0.00000000 1.0