data_Ba2CdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   134.59
_cell_angle_beta   134.59
_cell_angle_gamma   66.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdIr2
_chemical_formula_sum   'Ba2 Cd1 Ir2'
_cell_volume   163.27
_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
  Ba  Ba0  1  0.0  0.66  0.89  1.0
  Ba  Ba1  1  0.66  0.0  0.89  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.16  1.0
  Ir  Ir4  1  0.0  0.0  0.38  1.0

data_Ba2CdIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   123.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CdIr2
_chemical_formula_sum   'Ba4 Cd2 Ir4'
_cell_volume   326.55
_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
  Ba  Ba0  4  0.17  0.17  0.23  1.0
  Cd  Cd1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.16  1.0
  Ir  Ir3  2  0.0  0.0  0.38  1.0

Ba Ba Cd Ir Ir
Ba Ba Cd Ir Ir 0 2 o + + 0 3 o + + 1 2 + o + 1 3 + o + 2 3 o o o 3 4 o o o 