data_Al2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeSi
_chemical_formula_sum   'Al2 Fe1 Si1'
_cell_volume   51.4
_cell_formula_units_Z   1
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  1  0.0  0.86  0.86  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.86  0.0  0.86  1.0
  Si  Si3  1  0.0  0.0  0.72  1.0

data_Al2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   4.56
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeSi
_chemical_formula_sum   'Al2 Fe1 Si1'
_cell_volume   51.4
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Al  Al1  1  1.0  0.86  1.0  1.0
  Fe  Fe2  1  0.14  0.0  1.0  1.0
  Si  Si3  1  0.28  0.0  0.28  1.0

Al Al Fe Si