data_[Ba2Hf2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8374]
_cell_length_b [4.8374]
_cell_length_c [11.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaHfHg]
_chemical_formula_sum '[Ba2 Hf2 Hg2]'
_cell_volume [224.9310]
_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  1  0.0000  0.0000  0.4382  1
  Ba  Ba1  1  0.6667  0.3333  0.7923  1
  Hf  Hf2  1  0.0000  0.0000  0.0729  1
  Hf  Hf3  1  0.3333  0.6667  0.2142  1
  Hg  Hg4  1  0.3333  0.6667  0.9624  1
  Hg  Hg5  1  0.6667  0.3333  0.2216  1
]