data_Li2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49
_cell_length_b   2.49
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe
_chemical_formula_sum   'Li2 Fe1'
_cell_volume   37.31
_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  Li1  1  0.24  0.72  0.79  1.0
  Li  Li2  1  0.0  0.44  0.16  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.49
_cell_length_b   2.49
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe
_chemical_formula_sum   'Li2 Fe1'
_cell_volume   37.31
_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  0.44  0.16  1.0
  Li  Li1  1  0.24  0.72  0.79  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

Li Li Fe
Li Li Fe 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o + + 0 2 o o + 0 2 + + + 1 2 o + o 1 2 o o o 