data_NaIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIr2Au
_chemical_formula_sum   'Na1 Ir2 Au1'
_cell_volume   68.0
_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
  Ir  Ir1  1  0.35  0.35  0.89  1.0
  Ir  Ir2  1  0.35  0.35  0.46  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0

data_NaIr2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaIr2Au
_chemical_formula_sum   'Na2 Ir4 Au2'
_cell_volume   136.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.35  0.0  0.46  1.0
  Ir  Ir2  2  0.35  0.0  0.89  1.0
  Au  Au3  2  0.0  0.0  0.67  1.0

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