data_[Tl3Hg1Se2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2107]
_cell_length_b [6.2107]
_cell_length_c [8.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3Hg(SeO4)2]
_chemical_formula_sum '[Tl3 Hg1 Se2 O8]'
_cell_volume [269.6205]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3190  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.5000  1.0
  Se  Se3  2  0.3333  0.6667  0.7930  1.0
  O  O4  6  0.1848  0.3696  0.7217  1.0
  O  O5  2  0.3333  0.6667  0.9997  1.0
]