data_[Tl4Ga4Hg4I16]
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 [12.1150]
_cell_length_b [11.2002]
_cell_length_c [11.4248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlGaHgI4]
_chemical_formula_sum '[Tl4 Ga4 Hg4 I16]'
_cell_volume [1501.6959]
_cell_formula_units_Z [4]
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  0.2312  0.0000  0.0660  1.0
  Ga  Ga1  4  0.1571  0.5000  0.2685  1.0
  Hg  Hg2  4  0.0040  0.0000  0.7945  1.0
  I  I3  8  0.1743  0.3159  0.1306  1.0
  I  I4  4  0.0423  0.5000  0.6885  1.0
  I  I5  4  0.1818  0.0000  0.5397  1.0
]