data_CdGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   133.05
_cell_angle_beta   133.05
_cell_angle_gamma   68.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaIr2
_chemical_formula_sum   'Cd1 Ga1 Ir2'
_cell_volume   63.94
_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  0.98  0.05  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.98  0.0  0.05  1.0
  Ir  Ir3  1  0.0  0.0  0.1  1.0

data_CdGaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   4.96
_cell_angle_alpha   113.47
_cell_angle_beta   113.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaIr2
_chemical_formula_sum   'Cd1 Ga1 Ir2'
_cell_volume   63.94
_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  0.93  0.98  0.93  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.9  0.0  0.9  1.0
  Ir  Ir3  1  0.95  0.0  0.93  1.0

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