data_[Ba12Hg6Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1595]
_cell_length_b [9.1192]
_cell_length_c [14.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Hg3Ir]
_chemical_formula_sum '[Ba12 Hg6 Ir2]'
_cell_volume [898.4472]
_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  0.0871  0.0438  0.2353  1
  Ba  Ba1  4  0.2186  0.7013  0.0703  1
  Ba  Ba2  4  0.3728  0.1646  0.0623  1
  Hg  Hg3  4  0.3106  0.1137  0.7560  1
  Hg  Hg4  2  0.5000  0.0000  0.5000  1
  Ir  Ir5  2  0.0000  0.0000  0.0000  1
]