data_[Tl6Hg12H2]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9888]
_cell_length_b [3.6639]
_cell_length_c [16.3084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3Hg6H]
_chemical_formula_sum '[Tl6 Hg12 H2]'
_cell_volume [533.4814]
_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
[
  Tl  Tl0  2  0.0326  0.7500  0.9165  1
  Tl  Tl1  2  0.0510  0.7500  0.5938  1
  Tl  Tl2  2  0.3634  0.2500  0.9346  1
  Hg  Hg3  2  0.1285  0.2500  0.7624  1
  Hg  Hg4  2  0.2030  0.2500  0.2595  1
  Hg  Hg5  2  0.2475  0.7500  0.4271  1
  Hg  Hg6  2  0.2851  0.7500  0.1027  1
  Hg  Hg7  2  0.3472  0.2500  0.6063  1
  Hg  Hg8  2  0.4534  0.7500  0.7697  1
  H  H9  2  0.4538  0.7500  0.4198  1
]