data_LiFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   16.6
_cell_angle_beta   16.6
_cell_angle_gamma   16.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3
_chemical_formula_sum   'Li1 Fe3'
_cell_volume   43.35
_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
  Fe  Fe0  1  0.0  0.0  0.96  1.0
  Fe  Fe1  1  0.0  0.0  0.54  1.0
  Fe  Fe2  1  0.0  0.0  0.11  1.0

data_LiFe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.24
_cell_length_b   2.45
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   99.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFe3
_chemical_formula_sum   'Li2 Fe6'
_cell_volume   86.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.04  1.0
  Fe  Fe2  2  0.0  0.0  0.46  1.0
  Fe  Fe3  2  0.0  0.0  0.89  1.0

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