data_[Th12Hg2As6S4]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4263]
_cell_length_b [4.1825]
_cell_length_c [8.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6HgAs3S2]
_chemical_formula_sum '[Th12 Hg2 As6 S4]'
_cell_volume [639.0708]
_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  4  0.0048  0.0000  0.2642  1
  Th  Th1  4  0.1678  0.5000  0.5791  1
  Th  Th2  4  0.1725  0.5000  0.0926  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  As  As4  4  0.1631  0.0000  0.8321  1
  As  As5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1690  0.0000  0.3353  1
]