data_CdTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   127.12
_cell_angle_beta   127.12
_cell_angle_gamma   78.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeIr2
_chemical_formula_sum   'Cd1 Te1 Ir2'
_cell_volume   71.26
_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  Cd0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.79  1.0
  Ir  Ir1  1  0.17  0.0  0.89  1.0
  Ir  Ir2  1  0.0  0.17  0.89  1.0

data_CdTeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   129.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdTeIr2
_chemical_formula_sum   'Cd2 Te2 Ir4'
_cell_volume   142.52
_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  0.0  1.0
  Te  Te1  2  0.21  0.0  0.21  1.0
  Ir  Ir2  4  0.19  0.08  0.28  1.0

Cd Te Ir Ir
Cd Te Ir Ir 0 3 o o - 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 