data_[Cu12Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [7.0374]
_cell_length_b [19.0496]
_cell_length_c [12.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu12 Br12]'
_cell_volume [1648.8075]
_cell_formula_units_Z [12]
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  8  0.2301  0.4334  0.8730  1
  Cu  Cu1  4  0.0000  0.5000  0.0000  1
  Br  Br2  8  0.0353  0.3937  0.0838  1
  Br  Br3  4  0.0000  0.3944  0.7500  1
]