# generated using pymatgen data_K(Zr3I7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.14865395 _cell_length_b 11.14865395 _cell_length_c 13.45694400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.51966209 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(Zr3I7)2 _chemical_formula_sum 'K2 Zr12 I28' _cell_volume 1658.21269246 _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 K K0 1 0.00000000 0.00000000 0.50000000 1.0 K K1 1 0.50000000 0.50000000 0.00000000 1.0 Zr Zr2 1 0.94885900 0.19595600 0.62537400 1.0 Zr Zr3 1 0.30404400 0.55114100 0.12537400 1.0 Zr Zr4 1 0.55114100 0.30404400 0.12537400 1.0 Zr Zr5 1 0.80404400 0.05114100 0.37462600 1.0 Zr Zr6 1 0.34102900 0.34102900 0.88250600 1.0 Zr Zr7 1 0.15897100 0.15897100 0.38250600 1.0 Zr Zr8 1 0.19595600 0.94885900 0.62537400 1.0 Zr Zr9 1 0.84102900 0.84102900 0.61749400 1.0 Zr Zr10 1 0.44885900 0.69595600 0.87462600 1.0 Zr Zr11 1 0.69595600 0.44885900 0.87462600 1.0 Zr Zr12 1 0.65897100 0.65897100 0.11749400 1.0 Zr Zr13 1 0.05114100 0.80404400 0.37462600 1.0 I I14 1 0.11730200 0.36473900 0.50847300 1.0 I I15 1 0.74997500 0.25002500 0.00000000 1.0 I I16 1 0.75002500 0.24997500 0.50000000 1.0 I I17 1 0.53501300 0.28708800 0.74911700 1.0 I I18 1 0.40344100 0.90344100 0.75000000 1.0 I I19 1 0.84171300 0.84171300 0.23695900 1.0 I I20 1 0.36473900 0.11730200 0.50847300 1.0 I I21 1 0.38269800 0.13526100 0.00847300 1.0 I I22 1 0.34171300 0.34171300 0.26304100 1.0 I I23 1 0.90344100 0.40344100 0.75000000 1.0 I I24 1 0.25002500 0.74997500 0.00000000 1.0 I I25 1 0.21291200 0.96498700 0.24911700 1.0 I I26 1 0.65828700 0.65828700 0.73695900 1.0 I I27 1 0.63526100 0.88269800 0.49152700 1.0 I I28 1 0.46498700 0.71291200 0.25088300 1.0 I I29 1 0.15828700 0.15828700 0.76304100 1.0 I I30 1 0.71291200 0.46498700 0.25088300 1.0 I I31 1 0.13526100 0.38269800 0.00847300 1.0 I I32 1 0.24997500 0.75002500 0.50000000 1.0 I I33 1 0.78708800 0.03501300 0.75088300 1.0 I I34 1 0.96498700 0.21291200 0.24911700 1.0 I I35 1 0.09655900 0.59655900 0.25000000 1.0 I I36 1 0.03501300 0.78708800 0.75088300 1.0 I I37 1 0.88269800 0.63526100 0.49152700 1.0 I I38 1 0.28708800 0.53501300 0.74911700 1.0 I I39 1 0.61730200 0.86473900 0.99152700 1.0 I I40 1 0.59655900 0.09655900 0.25000000 1.0 I I41 1 0.86473900 0.61730200 0.99152700 1.0