data_CdFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   129.5
_cell_angle_beta   129.5
_cell_angle_gamma   74.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFePb2
_chemical_formula_sum   'Cd1 Fe1 Pb2'
_cell_volume   96.59
_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
  Cd  Cd0  1  0.0  0.0  0.39  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.35  0.0  0.19  1.0
  Pb  Pb3  1  0.0  0.35  0.19  1.0

data_CdFePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   127.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdFePb2
_chemical_formula_sum   'Cd2 Fe2 Pb4'
_cell_volume   193.18
_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
  Cd  Cd0  2  0.11  0.5  0.61  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.48  0.33  0.15  1.0

Cd Fe Pb Pb
Cd Fe Pb Pb 0 1 o o o 1 3 o o o 1 2 o o o 