data_[Al5Co4Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Co  1.8800  1.3500  0.7683
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8859]
_cell_length_b [2.8859]
_cell_length_c [14.4045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al5Co4Ir]
_chemical_formula_sum '[Al5 Co4 Ir1]'
_cell_volume [119.9703]
_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
[
  Al  Al0  2  0.5000  0.5000  0.1098  1.0
  Al  Al1  2  0.5000  0.5000  0.3048  1.0
  Al  Al2  1  0.5000  0.5000  0.5000  1.0
  Co  Co3  2  0.0000  0.0000  0.2063  1.0
  Co  Co4  2  0.0000  0.0000  0.4021  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
]