data_[Th4Al6Hg2]
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 [Imm2]
_cell_length_a [4.2215]
_cell_length_b [4.4710]
_cell_length_c [15.5106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Th2Al3Hg]
_chemical_formula_sum '[Th4 Al6 Hg2]'
_cell_volume [292.7523]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.1343  1
  Th  Th1  2  0.0000  0.5000  0.8647  1
  Al  Al2  2  0.0000  0.0000  0.5424  1
  Al  Al3  2  0.0000  0.0000  0.7058  1
  Al  Al4  2  0.0000  0.5000  0.2930  1
  Hg  Hg5  2  0.0000  0.5000  0.4598  1
]