data_Na2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.99
_cell_angle_alpha   98.12
_cell_angle_beta   98.12
_cell_angle_gamma   29.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeAu
_chemical_formula_sum   'Na2 Fe1 Au1'
_cell_volume   73.06
_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  0.77  0.0  0.24  1.0
  Na  Na3  1  0.07  0.0  0.7  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.92  0.0  0.47  1.0

data_Na2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.99
_cell_length_c   5.47
_cell_angle_alpha   98.12
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeAu
_chemical_formula_sum   'Na2 Fe1 Au1'
_cell_volume   73.06
_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  0.24  0.77  1.0
  Na  Na1  1  0.0  0.7  0.07  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.47  0.92  1.0

Na Na Fe Au
Na Na Fe Au 0 3 o o o 0 2 + o o 1 3 - o o 1 2 o o + 