data_ZnCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   135.79
_cell_angle_beta   134.46
_cell_angle_gamma   65.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCd2Ir
_chemical_formula_sum   'Zn1 Cd2 Ir1'
_cell_volume   69.08
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.01  0.21  1.0
  Cd  Cd1  1  0.96  0.0  0.17  1.0
  Ir  Ir2  1  0.0  0.0  0.38  1.0

data_ZnCd2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.03
_cell_length_c   5.2
_cell_angle_alpha   112.77
_cell_angle_beta   112.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCd2Ir
_chemical_formula_sum   'Zn1 Cd2 Ir1'
_cell_volume   69.08
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.17  0.21  1.0
  Cd  Cd2  1  0.99  0.2  0.2  1.0
  Ir  Ir3  1  0.0  0.38  0.38  1.0

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