data_[Tl4Cu4Hg2I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7548]
_cell_length_b [8.1485]
_cell_length_c [8.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu2HgI6]
_chemical_formula_sum '[Tl4 Cu4 Hg2 I12]'
_cell_volume [860.1730]
_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  0.2379  0.5000  0.2134  1.0
  Cu  Cu1  4  0.0441  0.0000  0.2467  1.0
  Hg  Hg2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.0669  0.2508  0.8022  1.0
  I  I4  4  0.2319  0.0000  0.3484  1.0
]