data_[Ba8Ag1Hg2Ir1]
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/m]
_cell_length_a [7.7743]
_cell_length_b [9.6584]
_cell_length_c [8.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba8AgHg2Ir]
_chemical_formula_sum '[Ba8 Ag1 Hg2 Ir1]'
_cell_volume [611.0633]
_cell_formula_units_Z [1]
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  0.2275  0.2296  0.1565  1.0
  Ba  Ba1  2  0.2315  0.0000  0.6933  1.0
  Ba  Ba2  2  0.2591  0.5000  0.6673  1.0
  Ag  Ag3  1  0.0000  0.5000  0.0000  1.0
  Hg  Hg4  2  0.5000  0.2370  0.5000  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
]