data_CaCd2Ir
_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   129.21
_cell_angle_beta   129.21
_cell_angle_gamma   74.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Ir
_chemical_formula_sum   'Ca1 Cd2 Ir1'
_cell_volume   82.32
_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  0.0  0.23  0.07  1.0
  Cd  Cd2  1  0.0  0.0  0.14  1.0
  Ir  Ir3  1  0.23  0.0  0.07  1.0

data_CaCd2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   5.2
_cell_angle_alpha   115.4
_cell_angle_beta   115.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2Ir
_chemical_formula_sum   'Ca1 Cd2 Ir1'
_cell_volume   82.32
_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  0.14  0.14  0.14  1.0
  Cd  Cd2  1  0.84  0.07  0.84  1.0
  Ir  Ir3  1  0.07  0.84  0.84  1.0

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