# generated using pymatgen
data_Cu2IBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78001258
_cell_length_b   6.78001258
_cell_length_c   6.78001272
_cell_angle_alpha   33.75701829
_cell_angle_beta   33.75701829
_cell_angle_gamma   33.75701602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2IBr
_chemical_formula_sum   'Cu2 I1 Br1'
_cell_volume   85.74614180
_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  0.24903100  0.24903100  0.24903100  1.0
  Cu  Cu1  1  0.75096900  0.75096900  0.75096900  1.0
  I  I2  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0