data_NaScIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   150.13
_cell_angle_beta   131.81
_cell_angle_gamma   57.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScIr2
_chemical_formula_sum   'Na1 Sc1 Ir2'
_cell_volume   70.18
_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  0.17  1.0
  Sc  Sc3  1  0.48  0.0  0.27  1.0
  Ir  Ir0  1  0.0  0.0  0.94  1.0
  Ir  Ir1  1  0.0  0.35  0.77  1.0

data_NaScIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.7
_cell_length_c   5.75
_cell_angle_alpha   114.1
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScIr2
_chemical_formula_sum   'Na1 Sc1 Ir2'
_cell_volume   70.18
_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  0.83  0.83  0.83  1.0
  Sc  Sc1  1  0.22  0.73  0.22  1.0
  Ir  Ir2  1  0.06  0.06  0.06  1.0
  Ir  Ir3  1  0.23  0.57  0.57  1.0

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