data_LiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2
_chemical_formula_sum   'Li2 Fe4'
_cell_volume   61.29
_cell_formula_units_Z   2
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  Li4  1  0.0  0.27  0.14  1.0
  Li  Li5  1  0.97  0.14  0.43  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.29  1.0
  Fe  Fe2  1  0.97  0.14  0.14  1.0
  Fe  Fe3  1  0.0  0.27  0.43  1.0

data_LiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2
_chemical_formula_sum   'Li2 Fe4'
_cell_volume   61.29
_cell_formula_units_Z   2
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  0.27  0.14  1.0
  Li  Li1  1  0.97  0.14  0.43  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.29  1.0
  Fe  Fe4  1  0.0  0.27  0.43  1.0
  Fe  Fe5  1  0.97  0.14  0.14  1.0

Li Li Fe Fe Fe Fe
Li Li Fe Fe Fe Fe 0 4 - o o 1 5 + o o 1 3 + o o 2 4 - o o 3 4 - o o 