data_[Tl2In7Hg12]
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 [P-1]
_cell_length_a [4.9170]
_cell_length_b [10.1940]
_cell_length_c [11.8928]
_cell_angle_alpha [104.5446]
_cell_angle_beta [90.1103]
_cell_angle_gamma [91.7670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2In7Hg12]
_chemical_formula_sum '[Tl2 In7 Hg12]'
_cell_volume [576.7068]
_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  0.0003  0.3293  0.7443  1
  In  In1  2  0.0041  0.6065  0.6303  1
  In  In2  2  0.4929  0.4341  0.1739  1
  In  In3  2  0.4984  0.0889  0.6428  1
  In  In4  1  0.5000  0.0000  0.0000  1
  Hg  Hg5  2  0.0029  0.8618  0.5329  1
  Hg  Hg6  2  0.0071  0.0327  0.8221  1
  Hg  Hg7  2  0.0101  0.7548  0.9201  1
  Hg  Hg8  2  0.4903  0.1797  0.2796  1
  Hg  Hg9  2  0.4982  0.7090  0.0867  1
  Hg  Hg10  2  0.4994  0.3717  0.5569  1
]