data_[Tl12In6Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6069]
_cell_length_b [3.2178]
_cell_length_c [16.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6In3Hg]
_chemical_formula_sum '[Tl12 In6 Hg2]'
_cell_volume [612.9310]
_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  0.0984  0.2500  0.7060  1.0
  Tl  Tl1  2  0.1605  0.7500  0.2896  1.0
  Tl  Tl2  2  0.2405  0.2500  0.1018  1.0
  Tl  Tl3  2  0.2786  0.7500  0.9029  1.0
  Tl  Tl4  2  0.3406  0.7500  0.6924  1.0
  Tl  Tl5  2  0.3612  0.2500  0.4857  1.0
  In  In6  2  0.0218  0.7500  0.9065  1.0
  In  In7  2  0.1167  0.7500  0.4986  1.0
  In  In8  2  0.4857  0.7500  0.1071  1.0
  Hg  Hg9  2  0.4191  0.7500  0.3003  1.0
]