data_[Cu8H12Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7929]
_cell_length_b [7.7528]
_cell_length_c [14.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2(HBr2)3]
_chemical_formula_sum '[Cu8 H12 Br24]'
_cell_volume [1354.8347]
_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  8  0.1562  0.2642  0.9499  1
  H  H1  8  0.1502  0.1488  0.2785  1
  H  H2  4  0.0000  0.3367  0.7500  1
  Br  Br3  8  0.0205  0.3350  0.6346  1
  Br  Br4  8  0.1422  0.1411  0.3787  1
  Br  Br5  8  0.1952  0.1503  0.1112  1
]