data_NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   7.09
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi
_chemical_formula_sum   'Nb2 Bi2'
_cell_volume   129.41
_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  Nb2  1  0.0  0.0  0.49  1.0
  Nb  Nb3  1  0.59  0.54  0.25  1.0
  Bi  Bi0  1  0.59  0.0  0.54  1.0
  Bi  Bi1  1  0.0  0.54  0.2  1.0

data_NbBi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.18
_cell_length_b   5.74
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbBi
_chemical_formula_sum   'Nb2 Bi2'
_cell_volume   129.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.2  0.62  0.23  1.0
  Bi  Bi1  2  0.2  0.33  0.77  1.0

Nb Nb Bi Bi