data_[Ba16In8Hg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.3605]
_cell_length_b [10.4758]
_cell_length_c [18.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2InHg3]
_chemical_formula_sum '[Ba16 In8 Hg24]'
_cell_volume [1602.5298]
_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  8  0.2413  0.0000  0.0000  1
  Ba  Ba1  8  0.2500  0.2500  0.2500  1
  In  In2  8  0.0000  0.0000  0.3344  1
  Hg  Hg3  16  0.0000  0.2468  0.4160  1
  Hg  Hg4  8  0.0000  0.0000  0.1688  1
]