# generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29739676
_cell_length_b   7.29739676
_cell_length_c   7.29739657
_cell_angle_alpha   35.21487333
_cell_angle_beta   35.21487333
_cell_angle_gamma   35.21487551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuI
_chemical_formula_sum   'Cu2 I2'
_cell_volume   115.41795630
_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
  Cu  Cu0  1  0.12298500  0.12298500  0.12298500  1.0
  Cu  Cu1  1  0.87701500  0.87701500  0.87701500  1.0
  I  I2  1  0.00000000  0.00000000  0.00000000  1.0
  I  I3  1  0.50000000  0.50000000  0.50000000  1.0