data_CdTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTe2Ir
_chemical_formula_sum   'Cd1 Te2 Ir1'
_cell_volume   96.21
_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  0.07  1.0
  Te  Te2  1  0.0  0.0  0.49  1.0
  Te  Te3  1  0.61  0.61  0.56  1.0
  Ir  Ir1  1  0.61  0.61  1.0  1.0

data_CdTe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdTe2Ir
_chemical_formula_sum   'Cd2 Te4 Ir2'
_cell_volume   192.43
_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  0.07  1.0
  Te  Te1  2  0.0  0.0  0.49  1.0
  Te  Te2  2  0.11  0.5  0.56  1.0
  Ir  Ir3  2  0.11  0.5  1.0  1.0

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