data_[Nb3Br7N1]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.1980]
_cell_length_b [7.1980]
_cell_length_c [7.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3Br7N]
_chemical_formula_sum '[Nb3 Br7 N1]'
_cell_volume [314.3394]
_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  3  0.0634  0.5317  0.7692  1
  Br  Br1  3  0.1650  0.3299  0.0160  1
  Br  Br2  3  0.3310  0.1655  0.5594  1
  Br  Br3  1  0.6667  0.3333  0.9731  1
  N  N4  1  0.3333  0.6667  0.6083  1
]