data_[Th12Hg2Ru4Se6]
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
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8277]
_cell_length_b [4.1580]
_cell_length_c [8.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6HgRu2Se3]
_chemical_formula_sum '[Th12 Hg2 Ru4 Se6]'
_cell_volume [663.6299]
_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  0.0133  0.0000  0.2681  1
  Th  Th1  4  0.1710  0.5000  0.1159  1
  Th  Th2  4  0.1763  0.5000  0.5682  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Ru  Ru4  4  0.1692  0.0000  0.3367  1
  Se  Se5  4  0.1608  0.0000  0.8377  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]