# generated using pymatgen data_Zr6CoI14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05223374 _cell_length_b 11.05223374 _cell_length_c 13.35257500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.80393579 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6CoI14 _chemical_formula_sum 'Zr12 Co2 I28' _cell_volume 1625.31234062 _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 Zr Zr0 1 0.95476900 0.17661100 0.11346800 1.0 Zr Zr1 1 0.04523100 0.82338900 0.88653200 1.0 Zr Zr2 1 0.54523100 0.32338900 0.61346800 1.0 Zr Zr3 1 0.67661100 0.45476900 0.38653200 1.0 Zr Zr4 1 0.45476900 0.67661100 0.38653200 1.0 Zr Zr5 1 0.32338900 0.54523100 0.61346800 1.0 Zr Zr6 1 0.82338900 0.04523100 0.88653200 1.0 Zr Zr7 1 0.17661100 0.95476900 0.11346800 1.0 Zr Zr8 1 0.36219200 0.36219200 0.39857500 1.0 Zr Zr9 1 0.63780800 0.63780800 0.60142500 1.0 Zr Zr10 1 0.13780800 0.13780800 0.89857500 1.0 Zr Zr11 1 0.86219200 0.86219200 0.10142500 1.0 Co Co12 1 0.00000000 0.00000000 0.00000000 1.0 Co Co13 1 0.50000000 0.50000000 0.50000000 1.0 I I14 1 0.28620500 0.53489900 0.25451100 1.0 I I15 1 0.71379500 0.46510100 0.74548900 1.0 I I16 1 0.21379500 0.96510100 0.75451100 1.0 I I17 1 0.03489900 0.78620500 0.24548900 1.0 I I18 1 0.78620500 0.03489900 0.24548900 1.0 I I19 1 0.96510100 0.21379500 0.75451100 1.0 I I20 1 0.46510100 0.71379500 0.74548900 1.0 I I21 1 0.53489900 0.28620500 0.25451100 1.0 I I22 1 0.11400800 0.36045400 0.00945400 1.0 I I23 1 0.88599200 0.63954600 0.99054600 1.0 I I24 1 0.38599200 0.13954600 0.50945400 1.0 I I25 1 0.86045400 0.61400800 0.49054600 1.0 I I26 1 0.61400800 0.86045400 0.49054600 1.0 I I27 1 0.13954600 0.38599200 0.50945400 1.0 I I28 1 0.63954600 0.88599200 0.99054600 1.0 I I29 1 0.36045400 0.11400800 0.00945400 1.0 I I30 1 0.89670000 0.39670000 0.25000000 1.0 I I31 1 0.10330000 0.60330000 0.75000000 1.0 I I32 1 0.60330000 0.10330000 0.75000000 1.0 I I33 1 0.39670000 0.89670000 0.25000000 1.0 I I34 1 0.75005900 0.24994100 0.00000000 1.0 I I35 1 0.24994100 0.75005900 0.00000000 1.0 I I36 1 0.74994100 0.25005900 0.50000000 1.0 I I37 1 0.25005900 0.74994100 0.50000000 1.0 I I38 1 0.15087300 0.15087300 0.26180200 1.0 I I39 1 0.84912700 0.84912700 0.73819800 1.0 I I40 1 0.34912700 0.34912700 0.76180200 1.0 I I41 1 0.65087300 0.65087300 0.23819800 1.0