data_[Tl4Hg8O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3091]
_cell_length_b [6.5624]
_cell_length_c [6.1536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TlHg2O3]
_chemical_formula_sum '[Tl4 Hg8 O12]'
_cell_volume [456.6907]
_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  0.1679  0.4453  1.0
  Hg  Hg1  8  0.1675  0.3346  0.9458  1.0
  O  O2  8  0.1623  0.3296  0.5647  1.0
  O  O3  4  0.0000  0.1562  0.0756  1.0
]