data_Cr2CdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CdIr
_chemical_formula_sum   'Cr2 Cd1 Ir1'
_cell_volume   58.2
_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
  Cr  Cr1  1  0.36  0.36  0.18  1.0
  Cr  Cr2  1  0.36  0.36  0.73  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.95  1.0

data_Cr2CdIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2CdIr
_chemical_formula_sum   'Cr4 Cd2 Ir2'
_cell_volume   116.4
_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
  Cr  Cr0  2  0.36  0.0  0.18  1.0
  Cr  Cr1  2  0.36  0.0  0.73  1.0
  Cd  Cd2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.95  1.0

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