data_[Tb4Tl6Hg2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0380]
_cell_length_b [12.1261]
_cell_length_c [7.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Tl3HgS6]
_chemical_formula_sum '[Tb4 Tl6 Hg2 S12]'
_cell_volume [618.8871]
_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
[
  Tb  Tb0  4  0.0000  0.3335  0.0000  1
  Tl  Tl1  4  0.0000  0.1688  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Hg  Hg3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2398  0.1692  0.2084  1
  S  S5  4  0.2267  0.5000  0.2143  1
]