data_[Cu4Br6]
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 [Amm2]
_cell_length_a [3.7395]
_cell_length_b [6.9440]
_cell_length_c [12.2185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Cu2Br3]
_chemical_formula_sum '[Cu4 Br6]'
_cell_volume [317.2811]
_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  0.0000  0.0000  0.5649  1.0
  Cu  Cu1  2  0.5000  0.0000  0.9155  1.0
  Br  Br2  4  0.5000  0.2392  0.5493  1.0
  Br  Br3  2  0.0000  0.0000  0.7929  1.0
]