data_[Tl4Hg4Pb8Se16]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3213]
_cell_length_b [14.4217]
_cell_length_c [15.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlHg(PbSe2)2]
_chemical_formula_sum '[Tl4 Hg4 Pb8 Se16]'
_cell_volume [968.8929]
_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  0.0000  0.1270  0.7500  1
  Hg  Hg1  4  0.0000  0.1509  0.2500  1
  Pb  Pb2  8  0.0000  0.3693  0.5549  1
  Se  Se3  8  0.0000  0.2710  0.1154  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0000  0.4560  0.7500  1
]