data_[Cu8Ni4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2441]
_cell_length_b [11.1138]
_cell_length_c [6.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2NiBr6]
_chemical_formula_sum '[Cu8 Ni4 Br24]'
_cell_volume [902.0830]
_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  0.1839  0.4119  0.8224  1.0
  Ni  Ni1  4  0.0000  0.0869  0.7500  1.0
  Br  Br2  8  0.1114  0.0744  0.1101  1.0
  Br  Br3  8  0.1202  0.2395  0.6313  1.0
  Br  Br4  8  0.1246  0.4125  0.1414  1.0
]