data_[Tl4Ag4Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  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 [16.1765]
_cell_length_b [4.3807]
_cell_length_c [8.5863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlAgHgSe2]
_chemical_formula_sum '[Tl4 Ag4 Hg4 Se8]'
_cell_volume [597.7885]
_cell_formula_units_Z [4]
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  4  0.2354  0.5000  0.7028  1.0
  Ag  Ag1  4  0.1322  0.5000  0.0621  1.0
  Hg  Hg2  4  0.0084  0.0000  0.2643  1.0
  Se  Se3  4  0.1010  0.5000  0.3515  1.0
  Se  Se4  4  0.1457  0.0000  0.8918  1.0
]