data_[Cu2Br6]
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 [P-1]
_cell_length_a [6.4964]
_cell_length_b [6.6430]
_cell_length_c [7.2180]
_cell_angle_alpha [109.4722]
_cell_angle_beta [97.4623]
_cell_angle_gamma [106.8030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuBr3]
_chemical_formula_sum '[Cu2 Br6]'
_cell_volume [272.1672]
_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  2  0.0330  0.3340  0.1409  1.0
  Br  Br1  2  0.1788  0.9695  0.7919  1.0
  Br  Br2  2  0.2631  0.6637  0.1011  1.0
  Br  Br3  2  0.2954  0.3530  0.4148  1.0
]