data_[Al4B4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0906]
_cell_length_b [4.0612]
_cell_length_c [7.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlBIr]
_chemical_formula_sum '[Al4 B4 Ir4]'
_cell_volume [160.5956]
_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
[
  Al  Al0  4  0.3720  0.0592  0.1573  1
  B  B1  4  0.0023  0.6297  0.0880  1
  Ir  Ir2  4  0.1404  0.6167  0.3504  1
]