data_[Ba12H6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9319]
_cell_length_b [7.8372]
_cell_length_c [13.9051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6H3Ir]
_chemical_formula_sum '[Ba12 H6 Ir2]'
_cell_volume [730.8664]
_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  0.1213  0.5509  0.7461  1
  Ba  Ba1  4  0.2635  0.1824  0.5795  1
  Ba  Ba2  4  0.3955  0.6865  0.5794  1
  H  H3  4  0.4558  0.0537  0.2569  1
  Ir  Ir4  2  0.0000  0.0000  0.0000  1
  H  H5  2  0.5000  0.0000  0.5000  1
]