data_[Ge4Te4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [I-42d]
_cell_length_a [5.5263]
_cell_length_b [5.5263]
_cell_length_c [12.2009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [GeTeIr2]
_chemical_formula_sum '[Ge4 Te4 Ir8]'
_cell_volume [372.6113]
_cell_formula_units_Z [4]
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
[
  Ge  Ge0  4  0.0000  0.0000  0.5000  1
  Te  Te1  4  0.0000  0.0000  0.0000  1
  Ir  Ir2  8  0.2250  0.2500  0.6250  1
]