data_[Sn9Hg11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.3017]
_cell_length_b [11.3017]
_cell_length_c [19.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Sn9Hg11]
_chemical_formula_sum '[Sn9 Hg11]'
_cell_volume [2109.0384]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  6  0.1552  0.6235  0.5974  1
  Sn  Sn1  3  0.0000  0.5667  0.4438  1
  Hg  Hg2  6  0.1499  0.4116  0.4926  1
  Hg  Hg3  3  0.0000  0.8433  0.4534  1
  Hg  Hg4  2  0.3333  0.6667  0.3841  1
]