data_[Tl6Hg2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [7.6321]
_cell_length_b [4.3278]
_cell_length_c [9.7578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3HgS]
_chemical_formula_sum '[Tl6 Hg2 S2]'
_cell_volume [321.9545]
_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
[
  Tl  Tl0  2  0.1268  0.7500  0.5984  1.0
  Tl  Tl1  2  0.2365  0.7500  0.0192  1.0
  Tl  Tl2  2  0.3513  0.2500  0.3807  1.0
  Hg  Hg3  2  0.3876  0.2500  0.7673  1.0
  S  S4  2  0.0809  0.2500  0.1771  1.0
]