data_NaLiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46
_cell_length_b   4.79
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   94.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiFe2
_chemical_formula_sum   'Na1 Li1 Fe2'
_cell_volume   51.54
_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
  Na  Na3  1  0.05  0.0  0.18  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.85  0.4  0.03  1.0
  Fe  Fe1  1  0.24  0.4  0.34  1.0

data_NaLiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.46
_cell_length_b   4.38
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiFe2
_chemical_formula_sum   'Na1 Li1 Fe2'
_cell_volume   51.54
_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
  Na  Na0  1  0.95  0.82  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.15  0.97  0.6  1.0
  Fe  Fe3  1  0.76  0.66  0.6  1.0

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