data_[Nb4Br8]
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 [P2]
_cell_length_a [5.4043]
_cell_length_b [19.1715]
_cell_length_c [9.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbBr2]
_chemical_formula_sum '[Nb4 Br8]'
_cell_volume [1000.0978]
_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  2  0.2410  0.4986  0.2052  1
  Nb  Nb1  1  0.0000  0.4969  0.5000  1
  Nb  Nb2  1  0.5000  0.4980  0.5000  1
  Br  Br3  2  0.2460  0.6071  0.3759  1
  Br  Br4  2  0.2494  0.3895  0.3720  1
  Br  Br5  2  0.2593  0.5075  0.7437  1
  Br  Br6  1  0.0000  0.5830  0.0000  1
  Br  Br7  1  0.5000  0.4166  0.0000  1
]