data_[Ba12Sn8Hg12]
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 [Cmcm]
_cell_length_a [5.0485]
_cell_length_b [12.4890]
_cell_length_c [17.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Sn2Hg3]
_chemical_formula_sum '[Ba12 Sn8 Hg12]'
_cell_volume [1108.6398]
_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
[
  Ba  Ba0  8  0.0000  0.0878  0.6013  1
  Ba  Ba1  4  0.0000  0.3679  0.7500  1
  Sn  Sn2  8  0.0000  0.2058  0.1036  1
  Hg  Hg3  8  0.0000  0.3791  0.5343  1
  Hg  Hg4  4  0.0000  0.3494  0.2500  1
]