data_NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   8.75
_cell_angle_alpha   105.0
_cell_angle_beta   105.0
_cell_angle_gamma   28.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi
_chemical_formula_sum   'Nb3 Bi3'
_cell_volume   200.51
_cell_formula_units_Z   3
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  Nb3  1  0.54  0.0  0.03  1.0
  Nb  Nb4  1  0.87  0.0  0.23  1.0
  Nb  Nb5  1  0.68  0.0  0.48  1.0
  Bi  Bi0  1  0.06  0.0  0.69  1.0
  Bi  Bi1  1  0.26  0.0  0.67  1.0
  Bi  Bi2  1  0.53  0.0  0.17  1.0

data_NbBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   7.01
_cell_length_c   8.75
_cell_angle_alpha   105.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi
_chemical_formula_sum   'Nb3 Bi3'
_cell_volume   200.51
_cell_formula_units_Z   3
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  0.13  0.77  1.0
  Nb  Nb1  1  0.0  0.32  0.52  1.0
  Nb  Nb2  1  0.0  0.46  0.97  1.0
  Bi  Bi3  1  0.0  0.47  0.83  1.0
  Bi  Bi4  1  0.0  0.74  0.33  1.0
  Bi  Bi5  1  0.0  0.94  0.31  1.0

Nb Nb Nb Bi Bi Bi