data_CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.2
_cell_angle_alpha   105.43
_cell_angle_beta   105.43
_cell_angle_gamma   31.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe
_chemical_formula_sum   'Cd3 Fe3'
_cell_volume   99.07
_cell_formula_units_Z   3
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
  Cd  Cd0  1  0.44  0.0  0.48  1.0
  Cd  Cd1  1  0.37  0.0  0.3  1.0
  Cd  Cd2  1  0.83  0.0  0.3  1.0
  Fe  Fe3  1  0.72  0.0  0.62  1.0
  Fe  Fe4  1  0.51  0.0  0.28  1.0
  Fe  Fe5  1  0.97  0.0  0.9  1.0

data_CdFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.67
_cell_length_c   6.2
_cell_angle_alpha   105.43
_cell_angle_beta   90.0
_cell_angle_gamma   105.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe
_chemical_formula_sum   'Cd3 Fe3'
_cell_volume   99.07
_cell_formula_units_Z   3
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
  Cd  Cd0  1  0.0  0.17  0.7  1.0
  Cd  Cd1  1  0.0  0.56  0.52  1.0
  Cd  Cd2  1  0.0  0.63  0.7  1.0
  Fe  Fe3  1  0.0  0.03  0.1  1.0
  Fe  Fe4  1  0.0  0.28  0.38  1.0
  Fe  Fe5  1  0.0  0.49  0.72  1.0

Cd Cd Cd Fe Fe Fe
Cd Cd Cd Fe Fe Fe 0 1 o o o 0 3 o o o 1 4 o o o 2 4 o o o 3 5 o o o 