data_[Al4V2Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9641]
_cell_length_b [6.9641]
_cell_length_c [2.6703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Al2VFe2]
_chemical_formula_sum '[Al4 V2 Fe4]'
_cell_volume [129.5087]
_cell_formula_units_Z [2]
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  0.1356  0.3644  0.0000  1
  V  V1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.1613  0.6613  0.5000  1
]