data_[Cu6Br6]
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 [Cm]
_cell_length_a [12.9401]
_cell_length_b [3.9761]
_cell_length_c [7.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu6 Br6]'
_cell_volume [317.8873]
_cell_formula_units_Z [6]
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  2  0.3132  0.0000  0.4259  1.0
  Cu  Cu1  2  0.4458  0.5000  0.4325  1.0
  Cu  Cu2  2  0.4776  0.0000  0.2458  1.0
  Br  Br3  2  0.0222  0.5000  0.6761  1.0
  Br  Br4  2  0.1926  0.5000  0.3427  1.0
  Br  Br5  2  0.3820  0.5000  0.0437  1.0
]