data_[Ba16In4Hg2]
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 [C2/m]
_cell_length_a [21.4678]
_cell_length_b [6.0432]
_cell_length_c [8.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8In2Hg]
_chemical_formula_sum '[Ba16 In4 Hg2]'
_cell_volume [1035.6631]
_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  4  0.0298  0.0000  0.7896  1.0
  Ba  Ba1  4  0.0984  0.5000  0.4384  1.0
  Ba  Ba2  4  0.1627  0.5000  0.9579  1.0
  Ba  Ba3  4  0.2042  0.0000  0.3006  1.0
  In  In4  4  0.1844  0.0000  0.7042  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]