data_[Nb4Cu8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3012]
_cell_length_b [11.7380]
_cell_length_c [6.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb(CuBr3)2]
_chemical_formula_sum '[Nb4 Cu8 Br24]'
_cell_volume [1100.9763]
_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
[
  Nb  Nb0  4  0.0000  0.0822  0.7500  1.0
  Cu  Cu1  8  0.0971  0.4219  0.7747  1.0
  Br  Br2  8  0.1069  0.0770  0.1138  1.0
  Br  Br3  8  0.1080  0.2332  0.6335  1.0
  Br  Br4  8  0.1217  0.4024  0.1300  1.0
]