# generated using pymatgen data_Cs(Zr3I7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.12239076 _cell_length_b 11.12239076 _cell_length_c 13.35780900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.46342918 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(Zr3I7)2 _chemical_formula_sum 'Cs2 Zr12 I28' _cell_volume 1649.44405285 _cell_formula_units_Z 2 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 0.00000000 1.0 Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0 Zr Zr2 1 0.67871700 0.45199100 0.88515000 1.0 Zr Zr3 1 0.82128300 0.04800900 0.38515000 1.0 Zr Zr4 1 0.95199100 0.17871700 0.61485000 1.0 Zr Zr5 1 0.54800900 0.32128300 0.11485000 1.0 Zr Zr6 1 0.32128300 0.54800900 0.11485000 1.0 Zr Zr7 1 0.17871700 0.95199100 0.61485000 1.0 Zr Zr8 1 0.04800900 0.82128300 0.38515000 1.0 Zr Zr9 1 0.45199100 0.67871700 0.88515000 1.0 Zr Zr10 1 0.39428200 0.39428200 0.92226600 1.0 Zr Zr11 1 0.10571800 0.10571800 0.42226600 1.0 Zr Zr12 1 0.89428200 0.89428200 0.57773400 1.0 Zr Zr13 1 0.60571800 0.60571800 0.07773400 1.0 I I14 1 0.96733000 0.20907900 0.26013000 1.0 I I15 1 0.53267000 0.29092100 0.76013000 1.0 I I16 1 0.70907900 0.46733000 0.23987000 1.0 I I17 1 0.79092100 0.03267000 0.73987000 1.0 I I18 1 0.03267000 0.79092100 0.73987000 1.0 I I19 1 0.46733000 0.70907900 0.23987000 1.0 I I20 1 0.29092100 0.53267000 0.76013000 1.0 I I21 1 0.20907900 0.96733000 0.26013000 1.0 I I22 1 0.15029400 0.39348300 0.00600700 1.0 I I23 1 0.34970600 0.10651700 0.50600700 1.0 I I24 1 0.89348300 0.65029400 0.49399300 1.0 I I25 1 0.60651700 0.84970600 0.99399300 1.0 I I26 1 0.84970600 0.60651700 0.99399300 1.0 I I27 1 0.65029400 0.89348300 0.49399300 1.0 I I28 1 0.10651700 0.34970600 0.50600700 1.0 I I29 1 0.39348300 0.15029400 0.00600700 1.0 I I30 1 0.10549700 0.60549700 0.25000000 1.0 I I31 1 0.39450300 0.89450300 0.75000000 1.0 I I32 1 0.89450300 0.39450300 0.75000000 1.0 I I33 1 0.60549700 0.10549700 0.25000000 1.0 I I34 1 0.15079400 0.15079400 0.75854100 1.0 I I35 1 0.34920600 0.34920600 0.25854100 1.0 I I36 1 0.65079400 0.65079400 0.74145900 1.0 I I37 1 0.84920600 0.84920600 0.24145900 1.0 I I38 1 0.75469300 0.24530700 0.00000000 1.0 I I39 1 0.74530700 0.25469300 0.50000000 1.0 I I40 1 0.24530700 0.75469300 0.00000000 1.0 I I41 1 0.25469300 0.74530700 0.50000000 1.0