data_[Cu4Br4]
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 [P1]
_cell_length_a [4.0834]
_cell_length_b [6.9379]
_cell_length_c [19.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.2929]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuBr]
_chemical_formula_sum '[Cu4 Br4]'
_cell_volume [539.7930]
_cell_formula_units_Z [4]
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  1  0.0427  0.8469  0.4211  1
  Cu  Cu1  1  0.1042  0.5677  0.5128  1
  Cu  Cu2  1  0.6051  0.6056  0.5917  1
  Cu  Cu3  1  0.6128  0.3487  0.4756  1
  Br  Br4  1  0.0682  0.8049  0.6060  1
  Br  Br5  1  0.4052  0.2876  0.5891  1
  Br  Br6  1  0.5403  0.0244  0.4102  1
  Br  Br7  1  0.9804  0.5038  0.3933  1
]