data_AlFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Si
_chemical_formula_sum   'Al1 Fe2 Si1'
_cell_volume   43.98
_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
  Fe  Fe1  1  0.95  0.0  0.52  1.0
  Fe  Fe2  1  0.95  0.0  0.17  1.0
  Si  Si3  1  0.0  0.0  0.84  1.0

data_AlFe2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlFe2Si
_chemical_formula_sum   'Al1 Fe2 Si1'
_cell_volume   43.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Fe  Fe1  1  0.95  0.0  0.17  1.0
  Fe  Fe2  1  0.95  0.0  0.52  1.0
  Si  Si3  1  0.0  0.0  0.84  1.0

Al Fe Fe Si