data_CdBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   152.47
_cell_angle_beta   152.47
_cell_angle_gamma   39.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBiIr
_chemical_formula_sum   'Cd1 Bi1 Ir1'
_cell_volume   67.41
_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
  Cd  Cd1  1  0.0  0.0  0.89  1.0
  Bi  Bi0  1  0.0  0.0  0.4  1.0
  Ir  Ir2  1  0.0  0.0  0.54  1.0

data_CdBiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdBiIr
_chemical_formula_sum   'Cd2 Bi2 Ir2'
_cell_volume   134.81
_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
  Cd  Cd0  2  0.0  0.0  0.11  1.0
  Bi  Bi1  2  0.0  0.0  0.6  1.0
  Ir  Ir2  2  0.0  0.0  0.46  1.0

Cd Bi Ir
Cd Bi Ir 0 2 o o o 1 2 o o o 