data_[Tl2Hg1I1O8]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9871]
_cell_length_b [5.0681]
_cell_length_c [6.9112]
_cell_angle_alpha [89.5147]
_cell_angle_beta [86.5767]
_cell_angle_gamma [86.0872]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2HgIO8]
_chemical_formula_sum '[Tl2 Hg1 I1 O8]'
_cell_volume [173.9619]
_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  0.4962  0.5154  0.7518  1.0
  Hg  Hg1  1  0.0000  0.0000  0.5000  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.1785  0.1504  0.2133  1.0
  O  O4  2  0.2256  0.1505  0.8097  1.0
  O  O5  2  0.2493  0.6837  0.0051  1.0
  O  O6  2  0.2858  0.6747  0.4965  1.0
]