data_[Th12Hg4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.1684]
_cell_length_b [16.6712]
_cell_length_c [4.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Th3HgSb]
_chemical_formula_sum '[Th12 Hg4 Sb4]'
_cell_volume [665.1929]
_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  0.0000  0.1862  0.0000  1
  Th  Th1  4  0.1725  0.5000  0.5000  1
  Th  Th2  4  0.2500  0.2500  0.5000  1
  Hg  Hg3  4  0.0000  0.0853  0.5000  1
  Sb  Sb4  4  0.0000  0.3777  0.0000  1
]