# generated using pymatgen data_CsSbSI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.02727200 _cell_length_b 12.02727200 _cell_length_c 11.42494600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSbSI2 _chemical_formula_sum 'Cs8 Sb8 S8 I16' _cell_volume 1652.67866850 _cell_formula_units_Z 8 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 0.00000000 0.00000000 0.25000000 1.0 Cs Cs1 1 0.00000000 0.00000000 0.75000000 1.0 Cs Cs2 1 0.00000000 0.50000000 0.23198500 1.0 Cs Cs3 1 0.00000000 0.50000000 0.76801500 1.0 Cs Cs4 1 0.50000000 0.00000000 0.26801500 1.0 Cs Cs5 1 0.50000000 0.00000000 0.73198500 1.0 Cs Cs6 1 0.50000000 0.50000000 0.25000000 1.0 Cs Cs7 1 0.50000000 0.50000000 0.75000000 1.0 Sb Sb8 1 0.70578900 0.25526300 0.02999500 1.0 Sb Sb9 1 0.70578900 0.74473700 0.97000500 1.0 Sb Sb10 1 0.29421100 0.25526300 0.97000500 1.0 Sb Sb11 1 0.29421100 0.74473700 0.02999500 1.0 Sb Sb12 1 0.74473700 0.29421100 0.47000500 1.0 Sb Sb13 1 0.74473700 0.70578900 0.52999500 1.0 Sb Sb14 1 0.25526300 0.29421100 0.52999500 1.0 Sb Sb15 1 0.25526300 0.70578900 0.47000500 1.0 S S16 1 0.74125300 0.74125300 0.75000000 1.0 S S17 1 0.74125300 0.25874700 0.25000000 1.0 S S18 1 0.25874700 0.74125300 0.25000000 1.0 S S19 1 0.25874700 0.25874700 0.75000000 1.0 S S20 1 0.70782000 0.50000000 0.50000000 1.0 S S21 1 0.29218000 0.50000000 0.50000000 1.0 S S22 1 0.50000000 0.29218000 0.00000000 1.0 S S23 1 0.50000000 0.70782000 0.00000000 1.0 I I24 1 0.70743400 0.00000000 0.00000000 1.0 I I25 1 0.29256500 0.00000000 0.00000000 1.0 I I26 1 0.00000000 0.29256500 0.50000000 1.0 I I27 1 0.00000000 0.70743400 0.50000000 1.0 I I28 1 0.76327700 0.00000000 0.50000000 1.0 I I29 1 0.23672400 0.00000000 0.50000000 1.0 I I30 1 0.00000000 0.23672400 0.00000000 1.0 I I31 1 0.00000000 0.76327700 0.00000000 1.0 I I32 1 0.76276700 0.50000000 0.00000000 1.0 I I33 1 0.23723300 0.50000000 0.00000000 1.0 I I34 1 0.50000000 0.23723300 0.50000000 1.0 I I35 1 0.50000000 0.76276700 0.50000000 1.0 I I36 1 0.74890500 0.74890500 0.25000000 1.0 I I37 1 0.74890500 0.25109500 0.75000000 1.0 I I38 1 0.25109500 0.74890500 0.75000000 1.0 I I39 1 0.25109500 0.25109500 0.25000000 1.0