data_[Nb8C2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7133]
_cell_length_b [3.4635]
_cell_length_c [7.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb4CBr5]
_chemical_formula_sum '[Nb8 C2 Br10]'
_cell_volume [468.9006]
_cell_formula_units_Z [2]
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  0.0148  0.0000  0.6909  1
  Nb  Nb1  4  0.1181  0.5000  0.5907  1
  C  C2  2  0.0000  0.5000  0.5000  1
  Br  Br3  4  0.1514  0.0000  0.3336  1
  Br  Br4  4  0.1644  0.0000  0.8442  1
  Br  Br5  2  0.0000  0.5000  0.0000  1
]