data_NaYIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYIr2
_chemical_formula_sum   'Na1 Y1 Ir2'
_cell_volume   82.7
_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  0.29  1.0
  Y  Y3  1  0.48  0.48  0.62  1.0
  Ir  Ir0  1  0.0  0.0  0.34  1.0
  Ir  Ir1  1  0.48  0.48  0.97  1.0

data_NaYIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaYIr2
_chemical_formula_sum   'Na2 Y2 Ir4'
_cell_volume   165.4
_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  0.29  1.0
  Y  Y1  2  0.48  0.0  0.62  1.0
  Ir  Ir2  2  0.0  0.0  0.34  1.0
  Ir  Ir3  2  0.48  0.0  0.97  1.0

Na Y Ir Ir
Na Y Ir Ir 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 o o o 3 3 + o o 3 3 o + o 