data_[Nb2Bi1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2876]
_cell_length_b [6.5845]
_cell_length_c [18.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nb2BiAs3]
_chemical_formula_sum '[Nb2 Bi1 As3]'
_cell_volume [404.2395]
_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  0.2193  0.5137  1
  Bi  Bi1  1  0.5000  0.5000  0.3984  1
  As  As2  1  0.5000  0.0000  0.4171  1
  As  As3  1  0.5000  0.0000  0.5951  1
  As  As4  1  0.5000  0.5000  0.5620  1
]