data_[Al5Tc1Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0049]
_cell_length_b [3.0049]
_cell_length_c [15.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al5TcIr4]
_chemical_formula_sum '[Al5 Tc1 Ir4]'
_cell_volume [137.8876]
_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  0.0989  1
  Al  Al1  2  0.5000  0.5000  0.2993  1
  Al  Al2  1  0.5000  0.5000  0.5000  1
  Tc  Tc3  1  0.0000  0.0000  0.0000  1
  Ir  Ir4  2  0.0000  0.0000  0.2026  1
  Ir  Ir5  2  0.0000  0.0000  0.4010  1
]