data_Sc2AlB2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45
_cell_length_b   9.45
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlB2Ir5
_chemical_formula_sum   'Sc4 Al2 B4 Ir10'
_cell_volume   270.21
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.38  0.66  0.0  1.0
  Sc  Sc1  1  0.07  0.79  0.0  1.0
  Sc  Sc2  1  0.66  0.07  0.0  1.0
  Sc  Sc3  1  0.79  0.38  0.0  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.72  0.72  0.0  1.0
  B  B6  1  0.18  0.91  0.0  1.0
  B  B7  1  0.27  0.54  0.0  1.0
  B  B8  1  0.91  0.27  0.0  1.0
  B  B9  1  0.54  0.18  0.0  1.0
  Ir  Ir10  1  0.04  0.67  0.51  1.0
  Ir  Ir11  1  0.41  0.78  0.51  1.0
  Ir  Ir12  1  0.67  0.41  0.51  1.0
  Ir  Ir13  1  0.76  0.06  0.51  1.0
  Ir  Ir14  1  0.78  0.04  0.51  1.0
  Ir  Ir15  1  0.69  0.39  0.51  1.0
  Ir  Ir16  1  0.39  0.76  0.51  1.0
  Ir  Ir17  1  0.06  0.69  0.51  1.0
  Ir  Ir18  1  0.72  0.0  0.51  1.0
  Ir  Ir19  1  0.0  0.72  0.51  1.0

data_Sc2AlB2Ir5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   9.45
_cell_length_b   3.03
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2AlB2Ir5
_chemical_formula_sum   'Sc4 Al2 B4 Ir10'
_cell_volume   270.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.07  0.0  0.79  1.0
  Sc  Sc1  1  0.38  0.0  0.66  1.0
  Sc  Sc2  1  0.66  0.0  0.07  1.0
  Sc  Sc3  1  0.79  0.0  0.38  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.72  0.0  0.72  1.0
  B  B6  1  0.18  0.0  0.91  1.0
  B  B7  1  0.27  0.0  0.54  1.0
  B  B8  1  0.54  0.0  0.18  1.0
  B  B9  1  0.91  0.0  0.27  1.0
  Ir  Ir10  1  0.0  0.5  0.72  1.0
  Ir  Ir11  1  0.04  0.5  0.67  1.0
  Ir  Ir12  1  0.06  0.5  0.69  1.0
  Ir  Ir13  1  0.39  0.5  0.76  1.0
  Ir  Ir14  1  0.41  0.5  0.78  1.0
  Ir  Ir15  1  0.67  0.5  0.41  1.0
  Ir  Ir16  1  0.69  0.5  0.39  1.0
  Ir  Ir17  1  0.72  0.5  0.0  1.0
  Ir  Ir18  1  0.76  0.5  0.06  1.0
  Ir  Ir19  1  0.78  0.5  0.04  1.0

Sc Sc Sc Sc Al Al B B B B Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir