data_[Tl2In16Hg6]
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 [Cm]
_cell_length_a [25.9995]
_cell_length_b [3.1562]
_cell_length_c [8.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlIn8Hg3]
_chemical_formula_sum '[Tl2 In16 Hg6]'
_cell_volume [664.3106]
_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  0.1922  0.5000  0.5152  1
  In  In1  2  0.0631  0.5000  0.5087  1
  In  In2  2  0.1043  0.5000  0.1591  1
  In  In3  2  0.1427  0.0000  0.8353  1
  In  In4  2  0.2306  0.5000  0.1557  1
  In  In5  2  0.2711  0.0000  0.8470  1
  In  In6  2  0.3559  0.5000  0.1729  1
  In  In7  2  0.3955  0.0000  0.8471  1
  In  In8  2  0.4348  0.0000  0.4938  1
  Hg  Hg9  2  0.0189  0.5000  0.8316  1
  Hg  Hg10  2  0.3118  0.0000  0.4944  1
  Hg  Hg11  2  0.4807  0.0000  0.1729  1
]