data_[Nb2As3Br1]
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 [Pmm2]
_cell_length_a [3.5259]
_cell_length_b [6.4076]
_cell_length_c [18.2838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nb2As3Br]
_chemical_formula_sum '[Nb2 As3 Br1]'
_cell_volume [413.0718]
_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  2  0.0000  0.2495  0.4898  1
  As  As1  1  0.5000  0.0000  0.4245  1
  As  As2  1  0.5000  0.5000  0.4253  1
  As  As3  1  0.5000  0.5000  0.5665  1
  Br  Br4  1  0.0000  0.0000  0.6041  1
]