data_NaLiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   152.09
_cell_angle_beta   128.88
_cell_angle_gamma   59.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiFe
_chemical_formula_sum   'Na1 Li1 Fe1'
_cell_volume   54.35
_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
  Na  Na2  1  0.0  0.0  0.1  1.0
  Li  Li1  1  0.0  0.0  0.02  1.0
  Fe  Fe0  1  0.0  0.0  0.13  1.0

data_NaLiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.59
_cell_length_c   5.32
_cell_angle_alpha   115.56
_cell_angle_beta   103.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiFe
_chemical_formula_sum   'Na1 Li1 Fe1'
_cell_volume   54.35
_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
  Na  Na0  1  0.9  0.9  0.9  1.0
  Li  Li1  1  0.98  0.98  0.98  1.0
  Fe  Fe2  1  0.87  0.87  0.87  1.0

Na Li Fe
Na Li Fe 0 2 o o o 0 1 o o o 