data_[Al8Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8906]
_cell_length_b [3.9031]
_cell_length_c [10.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2HgSe3]
_chemical_formula_sum '[Al8 Hg4 Se12]'
_cell_volume [797.1266]
_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  0.0462  0.0000  0.1301  1.0
  Al  Al1  4  0.2084  0.5000  0.3748  1.0
  Hg  Hg2  4  0.2178  0.5000  0.0865  1.0
  Se  Se3  4  0.0782  0.0000  0.9342  1.0
  Se  Se4  4  0.0829  0.5000  0.2825  1.0
  Se  Se5  4  0.2161  0.5000  0.6164  1.0
]