data_[Nb2Bi6]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7896]
_cell_length_b [9.3918]
_cell_length_c [6.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NbBi3]
_chemical_formula_sum '[Nb2 Bi6]'
_cell_volume [220.9100]
_cell_formula_units_Z [2]
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  0.0000  0.9199  1
  Bi  Bi1  4  0.0000  0.3052  0.6716  1
  Bi  Bi2  2  0.0000  0.5000  0.0703  1
]