data_NbFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Bi
_chemical_formula_sum   'Nb1 Fe2 Bi1'
_cell_volume   67.72
_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  Nb3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.65  0.65  0.96  1.0
  Fe  Fe2  1  0.65  0.65  0.29  1.0
  Bi  Bi0  1  0.0  0.0  0.13  1.0

data_NbFe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe2Bi
_chemical_formula_sum   'Nb2 Fe4 Bi2'
_cell_volume   135.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.15  0.5  0.29  1.0
  Fe  Fe2  2  0.15  0.5  0.96  1.0
  Bi  Bi3  2  0.0  0.0  0.13  1.0

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