data_[Ba12Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [12.0350]
_cell_length_b [12.0350]
_cell_length_c [9.7224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [BaHg3]
_chemical_formula_sum '[Ba12 Hg36]'
_cell_volume [1408.2030]
_cell_formula_units_Z [12]
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  0.1511  0.1511  0.2500  1
  Ba  Ba1  4  0.0000  0.5000  0.1442  1
  Hg  Hg2  16  0.0801  0.3049  0.8983  1
  Hg  Hg3  16  0.1036  0.2261  0.5980  1
  Hg  Hg4  4  0.0000  0.0000  0.0000  1
]