data_[Ge12Te12Ir8]
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 [C2/m]
_cell_length_a [12.9197]
_cell_length_b [9.0193]
_cell_length_c [9.0961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ge3Te3Ir2]
_chemical_formula_sum '[Ge12 Te12 Ir8]'
_cell_volume [757.5925]
_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  8  0.1484  0.6425  0.6480  1
  Ge  Ge1  4  0.1616  0.0000  0.4896  1
  Te  Te2  8  0.0017  0.3266  0.1617  1
  Te  Te3  4  0.1423  0.0000  0.7873  1
  Ir  Ir4  4  0.2500  0.2500  0.0000  1
  Ir  Ir5  4  0.2500  0.2500  0.5000  1
]