data_NaReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaReIr2
_chemical_formula_sum   'Na1 Re1 Ir2'
_cell_volume   66.44
_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  0.0  1.0
  Re  Re3  1  0.0  0.0  0.22  1.0
  Ir  Ir0  1  0.4  0.4  0.0  1.0
  Ir  Ir1  1  0.4  0.4  0.45  1.0

data_NaReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaReIr2
_chemical_formula_sum   'Na2 Re2 Ir4'
_cell_volume   132.87
_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
  Re  Re1  2  0.0  0.0  0.22  1.0
  Ir  Ir2  2  0.4  0.0  0.0  1.0
  Ir  Ir3  2  0.4  0.0  0.45  1.0

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