data_Sc3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   7.52
_cell_length_c   5.52
_cell_angle_alpha   79.75
_cell_angle_beta   60.54
_cell_angle_gamma   39.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ir2
_chemical_formula_sum   'Sc6 Ir4'
_cell_volume   183.04
_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  Sc4  1  0.72  0.8  0.67  1.0
  Sc  Sc5  1  0.72  0.8  0.36  1.0
  Sc  Sc6  1  0.08  0.2  0.86  1.0
  Sc  Sc7  1  0.08  0.2  0.17  1.0
  Sc  Sc8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.36  0.4  0.51  1.0
  Ir  Ir0  1  0.36  0.4  0.81  1.0
  Ir  Ir1  1  0.36  0.4  0.2  1.0
  Ir  Ir2  1  0.72  0.8  0.69  1.0
  Ir  Ir3  1  0.72  0.8  0.33  1.0

data_Sc3Ir2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.44
_cell_length_b   5.52
_cell_length_c   7.52
_cell_angle_alpha   79.75
_cell_angle_beta   68.81
_cell_angle_gamma   60.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Ir2
_chemical_formula_sum   'Sc6 Ir4'
_cell_volume   183.04
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.14  0.06  0.72  1.0
  Sc  Sc2  1  0.19  0.62  0.48  1.0
  Sc  Sc3  1  0.27  0.14  0.24  1.0
  Sc  Sc4  1  0.45  0.75  0.72  1.0
  Sc  Sc5  1  0.88  0.93  0.48  1.0
  Ir  Ir6  1  0.21  0.59  0.48  1.0
  Ir  Ir7  1  0.57  0.83  0.24  1.0
  Ir  Ir8  1  0.85  0.95  0.48  1.0
  Ir  Ir9  1  0.96  0.44  0.24  1.0

Sc Sc Sc Sc Sc Sc Ir Ir Ir Ir
Sc Sc Sc Sc Sc Sc Ir Ir Ir Ir 0 8 o o o 1 9 o o o 2 4 o o + 2 3 o o + 5 7 o o o 5 6 o o o 