data_[Cu5Br10]
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 [P31m]
_cell_length_a [10.1951]
_cell_length_b [10.1951]
_cell_length_c [18.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [CuBr2]
_chemical_formula_sum '[Cu5 Br10]'
_cell_volume [1676.4232]
_cell_formula_units_Z [5]
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  3  0.0000  0.2239  0.4833  1
  Cu  Cu1  2  0.3333  0.6667  0.5426  1
  Br  Br2  6  0.1999  0.7922  0.5564  1
  Br  Br3  3  0.0000  0.1983  0.3618  1
  Br  Br4  1  0.0000  0.0000  0.5411  1
]