data_[Al4Hg12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8988]
_cell_length_b [8.3900]
_cell_length_c [6.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlHg3]
_chemical_formula_sum '[Al4 Hg12]'
_cell_volume [398.1421]
_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  0.1361  0.2500  0.4403  1.0
  Hg  Hg1  8  0.2024  0.5521  0.6419  1.0
  Hg  Hg2  4  0.0043  0.7500  0.1440  1.0
]