data_Nb2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.3
_cell_angle_alpha   102.1
_cell_angle_beta   102.1
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiB
_chemical_formula_sum   'Nb2 Bi1 B1'
_cell_volume   71.77
_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  0.21  0.0  0.98  1.0
  Nb  Nb3  1  0.95  0.0  0.1  1.0
  Bi  Bi1  1  0.08  0.0  0.54  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   3.42
_cell_length_b   3.42
_cell_length_c   7.3
_cell_angle_alpha   102.1
_cell_angle_beta   90.0
_cell_angle_gamma   119.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BiB
_chemical_formula_sum   'Nb2 Bi1 B1'
_cell_volume   71.77
_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  0.0  0.05  0.9  1.0
  Nb  Nb1  1  0.0  0.79  0.02  1.0
  Bi  Bi2  1  0.0  0.92  0.46  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Nb Bi B