data_[Ba24In4Hg8]
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 [Immm]
_cell_length_a [11.3200]
_cell_length_b [11.9933]
_cell_length_c [12.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6InHg2]
_chemical_formula_sum '[Ba24 In4 Hg8]'
_cell_volume [1656.7558]
_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  0.1864  0.2477  1.0
  Ba  Ba1  8  0.2036  0.5000  0.1602  1.0
  Ba  Ba2  8  0.2300  0.3281  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  In  In4  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg5  4  0.0000  0.3355  0.0000  1.0
  Hg  Hg6  4  0.0000  0.5000  0.3711  1.0
]