data_[Ba6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3626]
_cell_length_b [14.2427]
_cell_length_c [4.5649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3Ir]
_chemical_formula_sum '[Ba6 Ir2]'
_cell_volume [413.6710]
_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  0.0000  0.3566  0.0000  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir2  2  0.0000  0.5000  0.5000  1.0
]