data_[Al4Ga4Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [12.2806]
_cell_length_b [10.9725]
_cell_length_c [10.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlGaHgI4]
_chemical_formula_sum '[Al4 Ga4 Hg4 I16]'
_cell_volume [1412.2771]
_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
[
  Al  Al0  4  0.1557  0.5000  0.2721  1.0
  Ga  Ga1  4  0.2371  0.0000  0.0351  1.0
  Hg  Hg2  4  0.0093  0.0000  0.1687  1.0
  I  I3  8  0.1812  0.3152  0.1338  1.0
  I  I4  4  0.0474  0.5000  0.7108  1.0
  I  I5  4  0.1938  0.0000  0.5141  1.0
]