data_[Tl4Ga4Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  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 [16.4057]
_cell_length_b [9.5245]
_cell_length_c [9.7632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ga2HgI6]
_chemical_formula_sum '[Tl4 Ga4 Hg2 I12]'
_cell_volume [1262.2821]
_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  0.1879  0.0000  0.4922  1.0
  Ga  Ga1  4  0.0829  0.0000  0.0256  1.0
  Hg  Hg2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.1882  0.2180  0.2082  1.0
  I  I4  4  0.0689  0.0000  0.7450  1.0
]