data_CaCd2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.8
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Ir
_chemical_formula_sum   'Ca1 Cd2 Ir1'
_cell_volume   84.49
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.71  0.4  0.52  1.0
  Cd  Cd2  1  0.01  0.4  0.97  1.0
  Ir  Ir3  1  0.86  0.0  0.75  1.0

data_CaCd2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.8
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Ir
_chemical_formula_sum   'Ca1 Cd2 Ir1'
_cell_volume   84.49
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.01  0.4  0.97  1.0
  Cd  Cd2  1  0.71  0.4  0.52  1.0
  Ir  Ir3  1  0.86  0.0  0.75  1.0

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