data_[Cu6I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.1262]
_cell_length_b [8.1262]
_cell_length_c [7.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cu3IBr3]
_chemical_formula_sum '[Cu6 I2 Br6]'
_cell_volume [431.8011]
_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  6  0.1527  0.3055  0.7500  1.0
  I  I1  2  0.3333  0.6667  0.7500  1.0
  Br  Br2  6  0.1755  0.3509  0.2500  1.0
]