data_[Rb6Th4Hg2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4598]
_cell_length_b [4.3710]
_cell_length_c [9.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Th2HgSe6]
_chemical_formula_sum '[Rb6 Th4 Hg2 Se12]'
_cell_volume [823.9729]
_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
[
  Rb  Rb0  4  0.1468  0.0000  0.8435  1
  Rb  Rb1  2  0.0000  0.5000  0.5000  1
  Th  Th2  4  0.1700  0.0000  0.3300  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0287  0.0000  0.2410  1
  Se  Se5  4  0.1774  0.5000  0.5520  1
  Se  Se6  4  0.1832  0.5000  0.1386  1
]