data_[Al2V4Fe4]
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 [C2/m]
_cell_length_a [12.0243]
_cell_length_b [4.1269]
_cell_length_c [2.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(VFe)2]
_chemical_formula_sum '[Al2 V4 Fe4]'
_cell_volume [125.7102]
_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  2  0.0000  0.5000  0.5000  1
  V  V1  4  0.1100  0.0000  0.9399  1
  Fe  Fe2  4  0.1996  0.5000  0.2810  1
]