data_[Cd2Ga4Hg2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  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 [12.2179]
_cell_length_b [8.3065]
_cell_length_c [11.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdGa2HgI8]
_chemical_formula_sum '[Cd2 Ga4 Hg2 I16]'
_cell_volume [1171.7748]
_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
[
  Cd  Cd0  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga1  4  0.1180  0.5000  0.8130  1.0
  Hg  Hg2  2  0.0000  0.0000  0.5000  1.0
  I  I3  8  0.0174  0.2503  0.1957  1.0
  I  I4  4  0.2119  0.5000  0.6320  1.0
  I  I5  4  0.2480  0.0000  0.9919  1.0
]