data_[Rb6Th4Hg2Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.7566]
_cell_length_b [4.5912]
_cell_length_c [10.1316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Th2HgTe6]
_chemical_formula_sum '[Rb6 Th4 Hg2 Te12]'
_cell_volume [983.8647]
_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  0.1477  0.0000  0.8423  1
  Rb  Rb1  2  0.0000  0.5000  0.5000  1
  Th  Th2  4  0.1694  0.0000  0.3312  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Te  Te4  4  0.0264  0.0000  0.2353  1
  Te  Te5  4  0.1764  0.5000  0.5574  1
  Te  Te6  4  0.1817  0.5000  0.1331  1
]