data_[Nb4As4Br4]
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 [Pm]
_cell_length_a [14.4152]
_cell_length_b [3.4684]
_cell_length_c [19.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbAsBr]
_chemical_formula_sum '[Nb4 As4 Br4]'
_cell_volume [970.8145]
_cell_formula_units_Z [4]
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  0.4314  0.0000  0.4532  1
  Nb  Nb1  1  0.4440  0.0000  0.5834  1
  Nb  Nb2  1  0.9311  0.5000  0.4504  1
  Nb  Nb3  1  0.9445  0.5000  0.5807  1
  As  As4  1  0.0518  0.0000  0.5212  1
  As  As5  1  0.0538  0.0000  0.3978  1
  As  As6  1  0.5518  0.5000  0.5244  1
  As  As7  1  0.5544  0.5000  0.4010  1
  Br  Br8  1  0.2990  0.5000  0.4210  1
  Br  Br9  1  0.3174  0.5000  0.6253  1
  Br  Br10  1  0.7985  0.0000  0.4188  1
  Br  Br11  1  0.8182  0.0000  0.6229  1
]