data_[Nb4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6325]
_cell_length_b [10.5335]
_cell_length_c [7.2526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBr3]
_chemical_formula_sum '[Nb4 Br12]'
_cell_volume [490.1654]
_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  0.1289  0.0000  1.0
  Br  Br1  8  0.2292  0.3320  0.2027  1.0
  Br  Br2  4  0.2398  0.0000  0.2690  1.0
]