data_[Ba12Ag2Hg4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  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 [8.1301]
_cell_length_b [9.0218]
_cell_length_c [14.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6AgHg2Ir]
_chemical_formula_sum '[Ba12 Ag2 Hg4 Ir2]'
_cell_volume [886.4612]
_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  0.1015  0.5357  0.2383  1.0
  Ba  Ba1  4  0.2250  0.1997  0.0652  1.0
  Ba  Ba2  4  0.3730  0.6704  0.0615  1.0
  Ag  Ag3  2  0.5000  0.0000  0.0000  1.0
  Hg  Hg4  4  0.3031  0.6091  0.7526  1.0
  Ir  Ir5  2  0.0000  0.0000  0.5000  1.0
]