data_[Ba12Hg4Ir2Au2]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0966]
_cell_length_b [8.9620]
_cell_length_c [14.4204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Hg2IrAu]
_chemical_formula_sum '[Ba12 Hg4 Ir2 Au2]'
_cell_volume [873.9639]
_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  0.1098  0.5319  0.2404  1.0
  Ba  Ba1  4  0.2276  0.1980  0.0617  1.0
  Ba  Ba2  4  0.3728  0.6745  0.0603  1.0
  Hg  Hg3  4  0.3002  0.6057  0.7508  1.0
  Ir  Ir4  2  0.0000  0.0000  0.5000  1.0
  Au  Au5  2  0.5000  0.0000  0.0000  1.0
]