data_[Ba2Y6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2807]
_cell_length_b [3.8174]
_cell_length_c [9.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaY3Ir]
_chemical_formula_sum '[Ba2 Y6 Ir2]'
_cell_volume [326.8734]
_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  2  0.3020  0.2500  0.4725  1.0
  Y  Y1  2  0.0920  0.7500  0.7188  1.0
  Y  Y2  2  0.1599  0.7500  0.0916  1.0
  Y  Y3  2  0.4777  0.7500  0.8456  1.0
  Ir  Ir4  2  0.2658  0.2500  0.9125  1.0
]