data_CdCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   131.18
_cell_angle_beta   131.18
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCoIr2
_chemical_formula_sum   'Cd1 Co1 Ir2'
_cell_volume   58.84
_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  0.96  0.92  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.96  0.0  0.92  1.0
  Ir  Ir3  1  0.0  0.0  0.84  1.0

data_CdCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.73
_cell_angle_alpha   114.41
_cell_angle_beta   114.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCoIr2
_chemical_formula_sum   'Cd1 Co1 Ir2'
_cell_volume   58.84
_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  0.04  0.96  0.04  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.08  0.0  0.04  1.0
  Ir  Ir3  1  0.16  0.0  0.16  1.0

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