data_LiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   162.04
_cell_angle_beta   146.3
_cell_angle_gamma   38.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2
_chemical_formula_sum   'Li2 Fe4'
_cell_volume   72.21
_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  0.09  0.02  1.0
  Li  Li5  1  0.17  0.09  0.07  1.0
  Fe  Fe0  1  0.17  0.91  0.64  1.0
  Fe  Fe1  1  0.0  0.26  0.44  1.0
  Fe  Fe2  1  0.17  0.91  0.54  1.0
  Fe  Fe3  1  0.0  0.26  0.54  1.0

data_LiFe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.34
_cell_length_b   4.35
_cell_length_c   7.5
_cell_angle_alpha   106.85
_cell_angle_beta   98.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiFe2
_chemical_formula_sum   'Li2 Fe4'
_cell_volume   72.21
_cell_formula_units_Z   2
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
  Li  Li0  2  0.5  0.47  0.56  1.0
  Fe  Fe1  2  0.32  0.73  0.81  1.0
  Fe  Fe2  2  0.32  0.82  0.91  1.0

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