data_[Al8V8Fe48]
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 [Cmmm]
_cell_length_a [5.9753]
_cell_length_b [11.2208]
_cell_length_c [11.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlVFe6]
_chemical_formula_sum '[Al8 V8 Fe48]'
_cell_volume [752.4224]
_cell_formula_units_Z [8]
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  0.0000  0.2527  0.5000  1
  Al  Al1  4  0.0000  0.5000  0.2480  1
  V  V2  4  0.0000  0.0000  0.2504  1
  V  V3  4  0.0000  0.2495  0.0000  1
  Fe  Fe4  16  0.2444  0.1234  0.3736  1
  Fe  Fe5  16  0.2460  0.1269  0.1232  1
  Fe  Fe6  8  0.0000  0.2533  0.2522  1
  Fe  Fe7  2  0.0000  0.0000  0.0000  1
  Fe  Fe8  2  0.0000  0.0000  0.5000  1
  Fe  Fe9  2  0.0000  0.5000  0.0000  1
  Fe  Fe10  2  0.0000  0.5000  0.5000  1
]