data_[Al4Fe6Si6]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6043]
_cell_length_b [6.3277]
_cell_length_c [7.4612]
_cell_angle_alpha [101.8999]
_cell_angle_beta [106.7777]
_cell_angle_gamma [100.6082]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2(FeSi)3]
_chemical_formula_sum '[Al4 Fe6 Si6]'
_cell_volume [196.6456]
_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  0.0529  0.6453  0.2726  1.0
  Al  Al1  2  0.4137  0.6751  0.0509  1.0
  Fe  Fe2  2  0.0398  0.2924  0.4156  1.0
  Fe  Fe3  2  0.1351  0.3179  0.0567  1.0
  Fe  Fe4  2  0.3649  0.0282  0.2327  1.0
  Si  Si5  2  0.1792  0.9763  0.8862  1.0
  Si  Si6  2  0.2758  0.0425  0.5329  1.0
  Si  Si7  2  0.4569  0.5870  0.6522  1.0
]