data_[Tl34Zn2Hg22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8807]
_cell_length_b [16.8911]
_cell_length_c [10.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl17ZnHg11]
_chemical_formula_sum '[Tl34 Zn2 Hg22]'
_cell_volume [1667.7377]
_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  0.0596  0.3375  0.3935  1
  Tl  Tl1  4  0.1657  0.8375  0.6152  1
  Tl  Tl2  4  0.1782  0.1779  0.0010  1
  Tl  Tl3  4  0.3082  0.3057  0.3235  1
  Tl  Tl4  4  0.4625  0.1568  0.0029  1
  Tl  Tl5  4  0.4783  0.1964  0.6780  1
  Tl  Tl6  2  0.0009  0.0000  0.3660  1
  Tl  Tl7  2  0.1314  0.5000  0.6366  1
  Tl  Tl8  2  0.1665  0.5000  0.2810  1
  Tl  Tl9  2  0.3902  0.0000  0.7333  1
  Tl  Tl10  2  0.4984  0.5000  0.0030  1
  Zn  Zn11  2  0.1641  0.0000  0.7803  1
  Hg  Hg12  4  0.0154  0.8266  0.2021  1
  Hg  Hg13  4  0.2148  0.4107  0.0039  1
  Hg  Hg14  4  0.2921  0.0891  0.3656  1
  Hg  Hg15  4  0.3105  0.3260  0.8145  1
  Hg  Hg16  4  0.4179  0.4076  0.6425  1
  Hg  Hg17  2  0.3423  0.0000  0.1146  1
]