data_Li2CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.64
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CdFe
_chemical_formula_sum   'Li2 Cd1 Fe1'
_cell_volume   64.28
_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
  Li  Li2  1  0.48  0.32  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.32  0.33  1.0
  Fe  Fe1  1  0.48  0.0  0.33  1.0

data_Li2CdFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.64
_cell_length_b   2.97
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2CdFe
_chemical_formula_sum   'Li2 Cd1 Fe1'
_cell_volume   64.28
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.32  0.5  -0.0  1.0
  Cd  Cd2  1  0.32  0.0  0.33  1.0
  Fe  Fe3  1  0.0  0.5  0.33  1.0

Li Li Cd Fe
Li Li Cd Fe 0 1 o o o 0 1 + o o 0 2 o o o 0 2 + o o 0 3 o o o 1 3 - o o 1 3 o o o 1 2 o o o 2 3 - o o 2 3 o o o 