data_[Ba12Sn2Hg10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9523]
_cell_length_b [8.4801]
_cell_length_c [17.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6SnHg5]
_chemical_formula_sum '[Ba12 Sn2 Hg10]'
_cell_volume [902.2797]
_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
[
  Ba  Ba0  8  0.0000  0.2493  0.1659  1
  Ba  Ba1  4  0.0000  0.2508  0.5000  1
  Sn  Sn2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.0000  0.3338  1
  Hg  Hg4  4  0.0000  0.5000  0.3326  1
  Hg  Hg5  2  0.0000  0.5000  0.0000  1
]