data_[Nb1H1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8595]
_cell_length_b [6.9403]
_cell_length_c [7.2662]
_cell_angle_alpha [105.0221]
_cell_angle_beta [98.9647]
_cell_angle_gamma [117.5473]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbHBr6]
_chemical_formula_sum '[Nb1 H1 Br6]'
_cell_volume [280.4506]
_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  1  0.0000  0.0000  0.0000  1.0
  H  H1  1  0.5000  0.0000  0.0000  1.0
  Br  Br2  2  0.1011  0.3782  0.2576  1.0
  Br  Br3  2  0.1943  0.2139  0.7919  1.0
  Br  Br4  2  0.4003  0.0590  0.1962  1.0
]