data_[Cu8Hg4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/c]
_cell_length_a [13.9562]
_cell_length_b [16.7083]
_cell_length_c [6.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2HgI6]
_chemical_formula_sum '[Cu8 Hg4 I24]'
_cell_volume [1458.8720]
_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
[
  Cu  Cu0  8  0.2116  0.4177  0.1238  1.0
  Hg  Hg1  4  0.0000  0.2062  0.7500  1.0
  I  I2  8  0.1130  0.0996  0.5741  1.0
  I  I3  8  0.1352  0.2782  0.1296  1.0
  I  I4  8  0.1475  0.4490  0.7274  1.0
]