data_[Nb3Br1Cl7]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.8665]
_cell_length_b [6.8665]
_cell_length_c [18.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3BrCl7]
_chemical_formula_sum '[Nb3 Br1 Cl7]'
_cell_volume [762.0479]
_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  0.1948  0.3896  0.4986  1
  Br  Br1  1  0.3333  0.6667  0.3908  1
  Cl  Cl2  3  0.0073  0.5036  0.5870  1
  Cl  Cl3  3  0.3343  0.1672  0.4270  1
  Cl  Cl4  1  0.0000  0.0000  0.5715  1
]