data_Nb2SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   142.12
_cell_angle_beta   129.26
_cell_angle_gamma   65.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiBi
_chemical_formula_sum   'Nb2 Si1 Bi1'
_cell_volume   76.03
_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  Nb1  1  0.0  0.0  0.08  1.0
  Nb  Nb2  1  0.77  0.0  0.44  1.0
  Si  Si3  1  0.0  0.0  0.38  1.0
  Bi  Bi0  1  0.0  0.34  0.29  1.0

data_Nb2SiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.67
_cell_length_c   5.45
_cell_angle_alpha   115.37
_cell_angle_beta   108.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiBi
_chemical_formula_sum   'Nb2 Si1 Bi1'
_cell_volume   76.03
_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  0.33  0.56  0.33  1.0
  Nb  Nb1  1  0.92  0.92  0.92  1.0
  Si  Si2  1  0.62  0.62  0.62  1.0
  Bi  Bi3  1  0.71  0.04  0.04  1.0

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