data_[Tb12Pr8Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pr  1.1300  1.8500  1.0600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.0809]
_cell_length_b [17.9745]
_cell_length_c [8.2471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tb3(PrHg2)2]
_chemical_formula_sum '[Tb12 Pr8 Hg16]'
_cell_volume [1049.6438]
_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  8  0.2500  0.2390  0.2500  1.0
  Tb  Tb1  4  0.0000  0.0000  0.0000  1.0
  Pr  Pr2  8  0.0000  0.0951  0.5890  1.0
  Hg  Hg3  8  0.0000  0.1687  0.9732  1.0
  Hg  Hg4  8  0.2500  0.0656  0.2500  1.0
]