data_NaSc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Ir
_chemical_formula_sum   'Na1 Sc2 Ir1'
_cell_volume   96.16
_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  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.61  0.61  0.06  1.0
  Sc  Sc3  1  0.61  0.61  0.2  1.0
  Ir  Ir0  1  0.0  0.0  0.63  1.0

data_NaSc2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSc2Ir
_chemical_formula_sum   'Na2 Sc4 Ir2'
_cell_volume   192.31
_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
  Sc  Sc1  2  0.11  0.5  0.06  1.0
  Sc  Sc2  2  0.11  0.5  0.2  1.0
  Ir  Ir3  2  0.0  0.0  0.63  1.0

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