data_Nb2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   4.35
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2GeBi
_chemical_formula_sum   'Nb2 Ge1 Bi1'
_cell_volume   78.66
_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  0.0  0.18  0.51  1.0
  Nb  Nb3  1  0.8  0.18  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.8  0.0  0.51  1.0

data_Nb2GeBi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.61
_cell_length_b   5.01
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb2GeBi
_chemical_formula_sum   'Nb2 Ge1 Bi1'
_cell_volume   78.66
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.18  1.0
  Nb  Nb1  1  0.8  0.0  0.18  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.8  0.5  0.0  1.0

Nb Nb Ge Bi
Nb Nb Ge Bi 0 3 - o o 1 2 + o o 