data_[Ba8Sn16Hg8]
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 [5.1849]
_cell_length_b [18.8049]
_cell_length_c [10.6998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSn2Hg]
_chemical_formula_sum '[Ba8 Sn16 Hg8]'
_cell_volume [1043.2356]
_cell_formula_units_Z [8]
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  4  0.0000  0.3052  0.7500  1.0
  Ba  Ba1  4  0.0000  0.5000  0.0000  1.0
  Sn  Sn2  8  0.0000  0.3122  0.1053  1.0
  Sn  Sn3  4  0.0000  0.0533  0.2500  1.0
  Sn  Sn4  4  0.0000  0.1046  0.7500  1.0
  Hg  Hg5  8  0.0000  0.1526  0.0327  1.0
]