data_NaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   152.43
_cell_angle_beta   127.91
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe3
_chemical_formula_sum   'Na1 Fe3'
_cell_volume   57.78
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.38  0.1  1.0
  Fe  Fe1  1  0.29  0.0  0.59  1.0
  Fe  Fe2  1  0.0  0.0  0.7  1.0

data_NaFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.76
_cell_length_c   5.42
_cell_angle_alpha   116.05
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe3
_chemical_formula_sum   'Na1 Fe3'
_cell_volume   57.78
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.59  0.3  1.0
  Fe  Fe2  1  0.0  0.7  0.7  1.0
  Fe  Fe3  1  0.62  0.72  0.72  1.0

Na Fe Fe Fe