data_[Ba2Ir2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3438]
_cell_length_b [4.3597]
_cell_length_c [12.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaIrI]
_chemical_formula_sum '[Ba2 Ir2 I2]'
_cell_volume [226.7037]
_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  0.1771  0.7500  0.7087  1
  Ir  Ir1  2  0.3896  0.2500  0.4978  1
  I  I2  2  0.2869  0.7500  0.1473  1
]