data_[Al6Fe16B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3829]
_cell_length_b [12.7467]
_cell_length_c [3.7675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Al3(Fe4B)2]
_chemical_formula_sum '[Al6 Fe16 B4]'
_cell_volume [306.5243]
_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  0.2029  0.5000  0.0000  1
  Al  Al1  2  0.0000  0.0000  0.5000  1
  Fe  Fe2  8  0.2399  0.3515  0.5000  1
  Fe  Fe3  4  0.0000  0.1413  0.0000  1
  Fe  Fe4  4  0.0000  0.3291  0.0000  1
  B  B5  4  0.0000  0.2421  0.5000  1
]