data_LiCd2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2Fe
_chemical_formula_sum   'Li1 Cd2 Fe1'
_cell_volume   69.2
_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  Li3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.04  0.0  0.07  1.0
  Cd  Cd1  1  0.04  0.0  0.96  1.0
  Fe  Fe2  1  0.0  0.0  0.01  1.0

data_LiCd2Fe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCd2Fe
_chemical_formula_sum   'Li1 Cd2 Fe1'
_cell_volume   69.23
_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
  Cd  Cd1  1  0.04  0.0  0.07  1.0
  Cd  Cd2  1  0.04  0.0  0.96  1.0
  Fe  Fe3  1  0.0  0.0  0.01  1.0

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