data_[Ba1In6Hg4]
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 [P-6m2]
_cell_length_a [8.6482]
_cell_length_b [8.6482]
_cell_length_c [4.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba(In3Hg2)2]
_chemical_formula_sum '[Ba1 In6 Hg4]'
_cell_volume [314.4885]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  In  In1  3  0.2030  0.7970  0.5000  1
  In  In2  3  0.5371  0.0743  0.0000  1
  Hg  Hg3  3  0.3938  0.1969  0.5000  1
  Hg  Hg4  1  0.3333  0.6667  0.0000  1
]