data_Li3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe
_chemical_formula_sum   'Li12 Fe4'
_cell_volume   215.56
_cell_formula_units_Z   4
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  0.67  0.3  0.39  1.0
  Li  Li5  1  0.67  0.3  0.0  1.0
  Li  Li6  1  0.33  0.3  0.39  1.0
  Li  Li7  1  0.66  0.0  0.39  1.0
  Li  Li8  1  0.66  0.0  0.0  1.0
  Li  Li9  1  0.33  0.3  0.0  1.0
  Li  Li10  1  0.39  0.87  0.59  1.0
  Li  Li11  1  0.27  0.73  0.2  1.0
  Li  Li12  1  0.61  0.87  0.59  1.0
  Li  Li13  1  0.0  0.47  0.59  1.0
  Li  Li14  1  0.66  0.14  0.2  1.0
  Li  Li15  1  0.05  0.73  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.39  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.66  0.54  0.59  1.0
  Fe  Fe3  1  0.0  0.07  0.2  1.0

data_Li3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe
_chemical_formula_sum   'Li12 Fe4'
_cell_volume   215.56
_cell_formula_units_Z   4
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  0.47  0.59  1.0
  Li  Li1  1  0.05  0.73  0.2  1.0
  Li  Li2  1  0.27  0.73  0.2  1.0
  Li  Li3  1  0.33  0.3  0.0  1.0
  Li  Li4  1  0.33  0.3  0.39  1.0
  Li  Li5  1  0.39  0.87  0.59  1.0
  Li  Li6  1  0.61  0.87  0.59  1.0
  Li  Li7  1  0.66  0.0  0.0  1.0
  Li  Li8  1  0.66  0.0  0.39  1.0
  Li  Li9  1  0.66  0.14  0.2  1.0
  Li  Li10  1  0.67  0.3  -0.0  1.0
  Li  Li11  1  0.67  0.3  0.39  1.0
  Fe  Fe12  1  -0.0  0.07  0.2  1.0
  Fe  Fe13  1  0.0  0.0  0.0  1.0
  Fe  Fe14  1  0.0  0.0  0.39  1.0
  Fe  Fe15  1  0.66  0.54  0.59  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe Fe Fe