# generated using pymatgen data_Cu13I15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23802723 _cell_length_b 4.23802723 _cell_length_c 52.69698366 _cell_angle_alpha 89.77947917 _cell_angle_beta 89.77947917 _cell_angle_gamma 60.23672105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu13I15 _chemical_formula_sum 'Cu13 I15' _cell_volume 821.61921896 _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 Cu Cu0 1 0.66731200 0.66731200 0.91860600 1.0 Cu Cu1 1 0.02394100 0.02394100 0.84782400 1.0 Cu Cu2 1 0.68965400 0.68965400 0.71675100 1.0 Cu Cu3 1 0.02434800 0.02434800 0.64866600 1.0 Cu Cu4 1 0.35850600 0.35850600 0.58186400 1.0 Cu Cu5 1 0.69226600 0.69226600 0.51519400 1.0 Cu Cu6 1 0.02524600 0.02524600 0.44849500 1.0 Cu Cu7 1 0.35893100 0.35893100 0.38179500 1.0 Cu Cu8 1 0.69194800 0.69194800 0.31514100 1.0 Cu Cu9 1 0.02537300 0.02537300 0.24851700 1.0 Cu Cu10 1 0.35896300 0.35896300 0.18194300 1.0 Cu Cu11 1 0.69185000 0.69185000 0.11508200 1.0 Cu Cu12 1 0.02637800 0.02637800 0.04678400 1.0 I I13 1 0.00650400 0.00650400 0.00019500 1.0 I I14 1 0.33295300 0.33295300 0.93527100 1.0 I I15 1 0.68344900 0.68344900 0.86814400 1.0 I I16 1 0.35436200 0.35436200 0.73237300 1.0 I I17 1 0.00821900 0.00821900 0.80102600 1.0 I I18 1 0.68893100 0.68893100 0.66546800 1.0 I I19 1 0.68907900 0.68907900 0.46569500 1.0 I I20 1 0.02257500 0.02257500 0.39905900 1.0 I I21 1 0.02262800 0.02262800 0.59879900 1.0 I I22 1 0.35613900 0.35613900 0.53227900 1.0 I I23 1 0.35558600 0.35558600 0.33241800 1.0 I I24 1 0.68897900 0.68897900 0.26582700 1.0 I I25 1 0.35506200 0.35506200 0.13284400 1.0 I I26 1 0.02239200 0.02239200 0.19929500 1.0 I I27 1 0.68775500 0.68775500 0.06637900 1.0