data_[Th8Al8Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2187]
_cell_length_b [4.6130]
_cell_length_c [10.9372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2Al2Hg]
_chemical_formula_sum '[Th8 Al8 Hg4]'
_cell_volume [502.7078]
_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  0.0014  0.0000  0.3228  1
  Th  Th1  4  0.1831  0.0000  0.0979  1
  Al  Al2  4  0.0264  0.5000  0.8902  1
  Al  Al3  4  0.1354  0.5000  0.5645  1
  Hg  Hg4  4  0.2184  0.5000  0.3460  1
]