data_[Cd1Te1Mo2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.5963]
_cell_length_b [3.2689]
_cell_length_c [6.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CdTeMo2Ir]
_chemical_formula_sum '[Cd1 Te1 Mo2 Ir1]'
_cell_volume [100.6398]
_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  0.6772  0.5000  0.5847  1
  Te  Te1  1  0.1350  0.0000  0.2748  1
  Mo  Mo2  1  0.1972  0.0000  0.6985  1
  Mo  Mo3  1  0.3506  0.5000  0.9887  1
  Ir  Ir4  1  0.7755  0.0000  0.9386  1
]