data_[Ti1Fe1Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4602]
_cell_length_b [5.4602]
_cell_length_c [3.8447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiFeIr6]
_chemical_formula_sum '[Ti1 Fe1 Ir6]'
_cell_volume [114.6244]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.5000  1
  Fe  Fe1  1  0.5000  0.5000  0.5000  1
  Ir  Ir2  4  0.2531  0.7469  0.0000  1
  Ir  Ir3  2  0.0000  0.5000  0.5000  1
]