data_[Al6Fe6Si4]
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 [4.7086]
_cell_length_b [6.1963]
_cell_length_c [7.4073]
_cell_angle_alpha [102.7699]
_cell_angle_beta [100.9590]
_cell_angle_gamma [98.4653]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al3Fe3Si2]
_chemical_formula_sum '[Al6 Fe6 Si4]'
_cell_volume [202.8418]
_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  0.2112  0.9581  0.8840  1.0
  Al  Al1  2  0.2834  0.0563  0.5614  1.0
  Al  Al2  2  0.4601  0.6136  0.6662  1.0
  Fe  Fe3  2  0.0630  0.3297  0.4202  1.0
  Fe  Fe4  2  0.1404  0.3380  0.0477  1.0
  Fe  Fe5  2  0.2907  0.9901  0.2257  1.0
  Si  Si6  2  0.0507  0.6486  0.2749  1.0
  Si  Si7  2  0.4199  0.6745  0.0659  1.0
]