data_[Tb16Hg4Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.7873]
_cell_length_b [13.7179]
_cell_length_c [7.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tb4HgIr2]
_chemical_formula_sum '[Tb16 Hg4 Ir8]'
_cell_volume [699.3281]
_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
[
  Tb  Tb0  4  0.1431  0.9828  0.8714  1.0
  Tb  Tb1  4  0.1931  0.4186  0.2791  1.0
  Tb  Tb2  4  0.2710  0.2291  0.6292  1.0
  Tb  Tb3  4  0.4142  0.1719  0.2227  1.0
  Hg  Hg4  4  0.3583  0.3761  0.9932  1.0
  Ir  Ir5  4  0.0557  0.1960  0.1208  1.0
  Ir  Ir6  4  0.4388  0.0534  0.8841  1.0
]