data_[Nb2H4Br16]
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 [C2/m]
_cell_length_a [13.7830]
_cell_length_b [9.3621]
_cell_length_c [6.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(HBr4)2]
_chemical_formula_sum '[Nb2 H4 Br16]'
_cell_volume [796.2695]
_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  2  0.0000  0.0000  0.0000  1.0
  H  H1  4  0.2278  0.5000  0.7517  1.0
  Br  Br2  8  0.0961  0.1918  0.2115  1.0
  Br  Br3  4  0.1232  0.5000  0.7300  1.0
  Br  Br4  4  0.1268  0.0000  0.7217  1.0
]