data_Nb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   6.91
_cell_angle_alpha   103.38
_cell_angle_beta   103.38
_cell_angle_gamma   38.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Bi
_chemical_formula_sum   'Nb4 Bi2'
_cell_volume   124.55
_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  0.28  0.0  0.74  1.0
  Nb  Nb3  1  0.7  0.0  0.7  1.0
  Nb  Nb4  1  0.34  0.0  0.89  1.0
  Nb  Nb5  1  0.63  0.0  0.13  1.0
  Bi  Bi0  1  0.58  0.0  0.68  1.0
  Bi  Bi1  1  0.64  0.0  0.55  1.0

data_Nb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.46
_cell_length_c   6.91
_cell_angle_alpha   103.38
_cell_angle_beta   90.0
_cell_angle_gamma   109.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Bi
_chemical_formula_sum   'Nb4 Bi2'
_cell_volume   124.55
_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  1  0.0  0.3  0.3  1.0
  Nb  Nb1  1  0.0  0.37  0.87  1.0
  Nb  Nb2  1  0.0  0.66  0.11  1.0
  Nb  Nb3  1  0.0  0.72  0.26  1.0
  Bi  Bi4  1  0.0  0.36  0.45  1.0
  Bi  Bi5  1  0.0  0.42  0.32  1.0

Nb Nb Nb Nb Bi Bi
Nb Nb Nb Nb Bi Bi 0 2 o o o 1 4 o o o 1 5 o o o 2 3 o o + 4 5 o o o 