data_[Tm1Th3Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7819]
_cell_length_b [4.7819]
_cell_length_c [17.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm(ThHg4)3]
_chemical_formula_sum '[Tm1 Th3 Hg12]'
_cell_volume [408.6667]
_cell_formula_units_Z [1]
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
[
  Tm  Tm0  1  0.0000  0.0000  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.2443  1
  Th  Th2  1  0.0000  0.0000  0.5000  1
  Hg  Hg3  4  0.0000  0.5000  0.1179  1
  Hg  Hg4  4  0.0000  0.5000  0.3726  1
  Hg  Hg5  2  0.5000  0.5000  0.2448  1
  Hg  Hg6  1  0.5000  0.5000  0.0000  1
  Hg  Hg7  1  0.5000  0.5000  0.5000  1
]