data_Nb3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   13.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Bi
_chemical_formula_sum   'Nb12 Bi4'
_cell_volume   661.34
_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  Nb4  1  0.13  0.23  0.85  1.0
  Nb  Nb5  1  0.13  0.23  0.0  1.0
  Nb  Nb6  1  0.87  0.23  0.85  1.0
  Nb  Nb7  1  0.73  0.0  0.85  1.0
  Nb  Nb8  1  0.73  0.0  0.0  1.0
  Nb  Nb9  1  0.87  0.23  0.0  1.0
  Nb  Nb10  1  0.51  0.18  0.28  1.0
  Nb  Nb11  1  0.22  0.28  0.43  1.0
  Nb  Nb12  1  0.49  0.18  0.28  1.0
  Nb  Nb13  1  0.0  0.56  0.28  1.0
  Nb  Nb14  1  0.73  0.9  0.43  1.0
  Nb  Nb15  1  0.25  0.28  0.43  1.0
  Bi  Bi0  1  0.0  0.0  0.85  1.0
  Bi  Bi1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.73  0.15  0.28  1.0
  Bi  Bi3  1  0.0  0.31  0.43  1.0

data_Nb3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   13.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Bi
_chemical_formula_sum   'Nb12 Bi4'
_cell_volume   661.34
_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  -0.0  0.56  0.28  1.0
  Nb  Nb1  1  0.13  0.23  0.0  1.0
  Nb  Nb2  1  0.13  0.23  0.85  1.0
  Nb  Nb3  1  0.22  0.28  0.43  1.0
  Nb  Nb4  1  0.25  0.28  0.43  1.0
  Nb  Nb5  1  0.49  0.18  0.28  1.0
  Nb  Nb6  1  0.51  0.18  0.28  1.0
  Nb  Nb7  1  0.73  0.0  0.0  1.0
  Nb  Nb8  1  0.73  0.0  0.85  1.0
  Nb  Nb9  1  0.73  0.9  0.43  1.0
  Nb  Nb10  1  0.87  0.23  0.0  1.0
  Nb  Nb11  1  0.87  0.23  0.85  1.0
  Bi  Bi12  1  -0.0  0.31  0.43  1.0
  Bi  Bi13  1  0.0  0.0  0.0  1.0
  Bi  Bi14  1  0.0  0.0  0.85  1.0
  Bi  Bi15  1  0.73  0.15  0.28  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Bi Bi Bi Bi