data_[Nb2Br13]
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 [P-1]
_cell_length_a [7.0339]
_cell_length_b [7.8526]
_cell_length_c [11.2533]
_cell_angle_alpha [105.0463]
_cell_angle_beta [94.5365]
_cell_angle_gamma [106.4777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Br13]
_chemical_formula_sum '[Nb2 Br13]'
_cell_volume [567.7209]
_cell_formula_units_Z [1]
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  0.2556  0.1198  0.2789  1.0
  Br  Br1  2  0.0022  0.8425  0.2993  1.0
  Br  Br2  2  0.0210  0.3025  0.3294  1.0
  Br  Br3  2  0.1156  0.4403  0.0448  1.0
  Br  Br4  2  0.4417  0.9232  0.1610  1.0
  Br  Br5  2  0.4504  0.3729  0.1858  1.0
  Br  Br6  2  0.4684  0.2289  0.4798  1.0
  Br  Br7  1  0.0000  0.0000  0.0000  1.0
]