data_[Ba1Ir1Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.4966]
_cell_length_b [4.1902]
_cell_length_c [5.7003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaIrCl2]
_chemical_formula_sum '[Ba1 Ir1 Cl2]'
_cell_volume [102.0657]
_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  1  0.5000  0.0000  0.5000  1
  Ir  Ir1  1  0.5000  0.5000  0.0000  1
  Cl  Cl2  1  0.0000  0.0000  0.0000  1
  Cl  Cl3  1  0.0000  0.5000  0.5000  1
]