data_[Tl1Cu2Hg1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4321]
_cell_length_b [6.6524]
_cell_length_c [7.3200]
_cell_angle_alpha [88.1415]
_cell_angle_beta [87.6595]
_cell_angle_gamma [83.2180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCu2HgCl8]
_chemical_formula_sum '[Tl1 Cu2 Hg1 Cl8]'
_cell_volume [310.6459]
_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  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.4863  0.4856  0.2459  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.2028  0.1684  0.7529  1.0
  Cl  Cl4  2  0.2167  0.1827  0.2613  1.0
  Cl  Cl5  2  0.3080  0.6573  0.9999  1.0
  Cl  Cl6  2  0.3144  0.6624  0.5000  1.0
]