data_CdFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Ir
_chemical_formula_sum   'Cd1 Fe2 Ir1'
_cell_volume   58.47
_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  0.0  1.0
  Fe  Fe1  1  0.38  0.38  0.11  1.0
  Fe  Fe2  1  0.38  0.38  0.6  1.0
  Ir  Ir3  1  0.0  0.0  0.85  1.0

data_CdFe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdFe2Ir
_chemical_formula_sum   'Cd2 Fe4 Ir2'
_cell_volume   116.95
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.38  0.0  0.11  1.0
  Fe  Fe2  2  0.38  0.0  0.6  1.0
  Ir  Ir3  2  0.0  0.0  0.85  1.0

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