data_[Al1Cr1Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0333]
_cell_length_b [4.0333]
_cell_length_c [2.5545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AlCrFe]
_chemical_formula_sum '[Al1 Cr1 Fe1]'
_cell_volume [35.9880]
_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  1  0.0000  0.0000  0.9799  1
  Cr  Cr1  1  0.3333  0.6667  0.3915  1
  Fe  Fe2  1  0.6667  0.3333  0.6287  1
]