data_Li2AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   4.59
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   93.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlFe
_chemical_formula_sum   'Li2 Al1 Fe1'
_cell_volume   52.36
_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
  Li  Li2  1  0.86  0.29  0.18  1.0
  Li  Li3  1  0.44  0.29  0.21  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.15  0.0  0.19  1.0

data_Li2AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.39
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlFe
_chemical_formula_sum   'Li2 Al1 Fe1'
_cell_volume   52.36
_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
  Li  Li0  1  0.14  0.82  0.71  1.0
  Li  Li1  1  0.56  0.79  0.71  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.85  0.81  0.0  1.0

Li Li Al Fe