data_[Tl8In36Hg12]
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 [C2/c]
_cell_length_a [17.1821]
_cell_length_b [9.0914]
_cell_length_c [11.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2(In3Hg)3]
_chemical_formula_sum '[Tl8 In36 Hg12]'
_cell_volume [1576.7677]
_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  8  0.1688  0.4232  0.7676  1
  In  In1  8  0.0541  0.4671  0.4218  1
  In  In2  8  0.0879  0.2126  0.2360  1
  In  In3  8  0.0947  0.1186  0.5547  1
  In  In4  8  0.2206  0.0601  0.8740  1
  In  In5  4  0.0000  0.0998  0.7500  1
  Hg  Hg6  8  0.1300  0.2195  0.0141  1
  Hg  Hg7  4  0.2500  0.2500  0.5000  1
]