data_[Th12Ge4Te6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2896]
_cell_length_b [4.2680]
_cell_length_c [9.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ge2Te3Ir]
_chemical_formula_sum '[Th12 Ge4 Te6 Ir2]'
_cell_volume [720.3048]
_cell_formula_units_Z [2]
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
[
  Th  Th0  4  0.0042  0.0000  0.2172  1
  Th  Th1  4  0.1546  0.5000  0.0967  1
  Th  Th2  4  0.1738  0.5000  0.5652  1
  Ge  Ge3  4  0.1659  0.0000  0.3333  1
  Te  Te4  4  0.1715  0.0000  0.8333  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  Ir  Ir6  2  0.0000  0.5000  0.0000  1
]