data_BaCdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.05
_cell_angle_alpha   103.81
_cell_angle_beta   103.81
_cell_angle_gamma   115.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdIr2
_chemical_formula_sum   'Ba1 Cd1 Ir2'
_cell_volume   83.55
_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  0.11  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.88  0.45  0.37  1.0
  Ir  Ir3  1  0.88  0.55  0.37  1.0

data_BaCdIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.58
_cell_length_c   5.81
_cell_angle_alpha   117.84
_cell_angle_beta   103.81
_cell_angle_gamma   92.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdIr2
_chemical_formula_sum   'Ba1 Cd1 Ir2'
_cell_volume   83.55
_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  0.0  0.11  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.82  0.45  0.33  1.0
  Ir  Ir3  1  0.91  0.55  0.42  1.0

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