data_[Th4Ge16Ir8]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.2232]
_cell_length_b [4.3467]
_cell_length_c [6.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th(Ge2Ir)2]
_chemical_formula_sum '[Th4 Ge16 Ir8]'
_cell_volume [509.2735]
_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
[
  Th  Th0  4  0.1414  0.7500  0.5085  1
  Ge  Ge1  4  0.0347  0.2500  0.3589  1
  Ge  Ge2  4  0.0651  0.7500  0.9698  1
  Ge  Ge3  4  0.1801  0.2500  0.8191  1
  Ge  Ge4  4  0.1936  0.2500  0.2259  1
  Ir  Ir5  4  0.0298  0.2500  0.7449  1
  Ir  Ir6  4  0.2122  0.7500  0.0294  1
]