data_[Nb2As2Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5760]
_cell_length_b [6.9651]
_cell_length_c [18.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [97.3208]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb2As2Br3]
_chemical_formula_sum '[Nb2 As2 Br3]'
_cell_volume [723.9677]
_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  0.0383  0.4372  0.5029  1
  Nb  Nb1  1  0.4986  0.4370  0.5026  1
  As  As2  1  0.2389  0.2564  0.4032  1
  As  As3  1  0.7428  0.2688  0.4100  1
  Br  Br4  1  0.2388  0.2508  0.6050  1
  Br  Br5  1  0.3202  0.7639  0.4767  1
  Br  Br6  1  0.7964  0.6164  0.5995  1
]