data_Na2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeIr
_chemical_formula_sum   'Na2 Fe1 Ir1'
_cell_volume   63.4
_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  0.05  1.0
  Na  Na3  1  0.55  0.0  0.98  1.0
  Fe  Fe0  1  0.0  0.0  0.57  1.0
  Ir  Ir1  1  0.55  0.0  0.45  1.0

data_Na2FeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeIr
_chemical_formula_sum   'Na2 Fe1 Ir1'
_cell_volume   63.4
_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  0.05  1.0
  Na  Na1  1  0.55  0.0  0.98  1.0
  Fe  Fe2  1  0.0  0.0  0.57  1.0
  Ir  Ir3  1  0.55  0.0  0.45  1.0

Na Na Fe Ir
Na Na Fe Ir 0 1 - o - 0 1 o o - 2 3 - o o 2 3 o o o 