data_[Al6Fe14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2793]
_cell_length_b [4.0391]
_cell_length_c [4.9788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al3Fe7]
_chemical_formula_sum '[Al6 Fe14]'
_cell_volume [236.7903]
_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  0.2011  0.0000  0.7918  1.0
  Al  Al1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.0989  0.5000  0.8904  1.0
  Fe  Fe3  4  0.1013  0.5000  0.3972  1.0
  Fe  Fe4  4  0.1990  0.0000  0.2952  1.0
  Fe  Fe5  2  0.0000  0.0000  0.5000  1.0
]