data_CdInIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   9.12
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdInIr2
_chemical_formula_sum   'Cd1 In1 Ir2'
_cell_volume   69.18
_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
  In  In1  1  0.0  0.0  0.43  1.0
  Ir  Ir2  1  0.0  0.0  0.21  1.0
  Ir  Ir3  1  0.0  0.0  0.65  1.0

data_CdInIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.99
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdInIr2
_chemical_formula_sum   'Cd2 In2 Ir4'
_cell_volume   138.36
_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
  In  In1  2  0.0  0.0  0.57  1.0
  Ir  Ir2  2  0.0  0.0  0.35  1.0
  Ir  Ir3  2  0.0  0.0  0.79  1.0

Cd In Ir Ir
Cd In Ir Ir 0 2 o o o 1 2 o o o 1 3 o o o 