data_[Tl32Hg24Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9974]
_cell_length_b [16.5871]
_cell_length_c [10.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl16Hg12Cl]
_chemical_formula_sum '[Tl32 Hg24 Cl2]'
_cell_volume [1702.8307]
_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  4  0.0192  0.3611  0.3773  1
  Tl  Tl1  4  0.1650  0.1720  0.5794  1
  Tl  Tl2  4  0.1844  0.1922  0.0236  1
  Tl  Tl3  4  0.2912  0.3144  0.3505  1
  Tl  Tl4  4  0.4548  0.1339  0.9925  1
  Tl  Tl5  4  0.4953  0.1988  0.6876  1
  Tl  Tl6  2  0.2009  0.5000  0.6544  1
  Tl  Tl7  2  0.4310  0.0000  0.6800  1
  Tl  Tl8  2  0.4669  0.5000  0.3516  1
  Tl  Tl9  2  0.4972  0.5000  0.0155  1
  Hg  Hg10  4  0.2190  0.4081  0.0047  1
  Hg  Hg11  4  0.2435  0.0952  0.3503  1
  Hg  Hg12  4  0.3194  0.3159  0.8132  1
  Hg  Hg13  4  0.4710  0.4049  0.6925  1
  Hg  Hg14  4  0.4826  0.3043  0.1829  1
  Hg  Hg15  2  0.2203  0.0000  0.7618  1
  Hg  Hg16  2  0.3100  0.0000  0.1098  1
  Cl  Cl17  2  0.1834  0.5000  0.3176  1
]