data_CaCdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   131.98
_cell_angle_beta   131.98
_cell_angle_gamma   70.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdIr2
_chemical_formula_sum   'Ca1 Cd1 Ir2'
_cell_volume   72.84
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.19  1.0
  Ir  Ir2  1  0.0  0.08  0.1  1.0
  Ir  Ir3  1  0.08  0.0  0.1  1.0

data_CaCdIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   125.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCdIr2
_chemical_formula_sum   'Ca2 Cd2 Ir4'
_cell_volume   145.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.0  0.0  0.19  1.0
  Ir  Ir2  4  0.46  0.46  0.01  1.0

Ca Cd Ir Ir