data_[Cs2Tl2Hg2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3559]
_cell_length_b [4.1962]
_cell_length_c [12.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTlHgSe3]
_chemical_formula_sum '[Cs2 Tl2 Hg2 Se6]'
_cell_volume [427.5758]
_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
[
  Cs  Cs0  2  0.2986  0.2500  0.3142  1.0
  Tl  Tl1  2  0.3260  0.7500  0.8952  1.0
  Hg  Hg2  2  0.1197  0.2500  0.6175  1.0
  Se  Se3  2  0.0874  0.2500  0.8177  1.0
  Se  Se4  2  0.2353  0.7500  0.5340  1.0
  Se  Se5  2  0.4386  0.7500  0.1197  1.0
]