data_[Th12Zn12Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5834]
_cell_length_b [11.2291]
_cell_length_c [14.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th3Zn3Hg2]
_chemical_formula_sum '[Th12 Zn12 Hg8]'
_cell_volume [767.3457]
_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  8  0.0000  0.0769  0.6159  1
  Th  Th1  4  0.0000  0.3513  0.7500  1
  Zn  Zn2  8  0.0000  0.3999  0.5403  1
  Zn  Zn3  4  0.0000  0.3602  0.2500  1
  Hg  Hg4  8  0.0000  0.2156  0.0931  1
]