data_[Tl12Hg6Se2S4]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6295]
_cell_length_b [13.1958]
_cell_length_c [8.7129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl6Hg3SeS2]
_chemical_formula_sum '[Tl12 Hg6 Se2 S4]'
_cell_volume [839.9214]
_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  8  0.2374  0.1722  0.1961  1.0
  Tl  Tl1  4  0.2188  0.5000  0.1927  1.0
  Hg  Hg2  4  0.0000  0.1572  0.5000  1.0
  Hg  Hg3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  2  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.3321  0.0000  1.0
]