data_[Ba4Al4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9356]
_cell_length_b [4.2070]
_cell_length_c [7.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAlIr]
_chemical_formula_sum '[Ba4 Al4 Ir4]'
_cell_volume [311.1225]
_cell_formula_units_Z [4]
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  0.0719  0.5000  0.8415  1
  Al  Al1  4  0.2325  0.0000  0.3674  1
  Ir  Ir2  4  0.1340  0.0000  0.5793  1
]