data_NbCdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   148.33
_cell_angle_beta   148.33
_cell_angle_gamma   45.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCdFe
_chemical_formula_sum   'Nb1 Cd1 Fe1'
_cell_volume   50.24
_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  0.0  0.19  1.0
  Cd  Cd0  1  0.0  0.0  0.12  1.0
  Fe  Fe1  1  0.0  0.0  0.16  1.0

data_NbCdFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   112.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCdFe
_chemical_formula_sum   'Nb2 Cd2 Fe2'
_cell_volume   100.47
_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  0.19  0.0  0.19  1.0
  Cd  Cd1  2  0.12  0.0  0.12  1.0
  Fe  Fe2  2  0.16  0.0  0.16  1.0

Nb Cd Fe