data_Nb2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.18
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   110.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiB
_chemical_formula_sum   'Nb2 Bi1 B1'
_cell_volume   71.81
_cell_formula_units_Z   1
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  0.9  0.92  0.49  1.0
  Nb  Nb3  1  0.9  0.08  0.49  1.0
  Bi  Bi1  1  0.89  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Nb2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   110.42
_cell_angle_beta   101.2
_cell_angle_gamma   101.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiB
_chemical_formula_sum   'Nb2 Bi1 B1'
_cell_volume   71.81
_cell_formula_units_Z   1
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  0.49  0.9  0.08  1.0
  Nb  Nb1  1  0.49  0.9  0.92  1.0
  Bi  Bi2  1  0.0  0.89  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Nb Bi B
Nb Nb Bi B 0 1 o + o 2 3 + o o 