data_LiAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.97
_cell_angle_alpha   97.18
_cell_angle_beta   97.18
_cell_angle_gamma   34.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Fe
_chemical_formula_sum   'Li1 Al2 Fe1'
_cell_volume   55.19
_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  Li3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.55  0.0  0.62  1.0
  Al  Al1  1  0.24  0.0  0.3  1.0
  Fe  Fe2  1  0.89  0.0  0.46  1.0

data_LiAl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.42
_cell_length_c   4.97
_cell_angle_alpha   97.18
_cell_angle_beta   90.0
_cell_angle_gamma   107.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Fe
_chemical_formula_sum   'Li1 Al2 Fe1'
_cell_volume   55.19
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.45  0.38  1.0
  Al  Al2  1  0.0  0.76  0.7  1.0
  Fe  Fe3  1  0.0  0.11  0.54  1.0

Li Al Al Fe
Li Al Al Fe 0 2 o o o 1 2 o o o 1 3 o o o 2 3 - o o 