data_ScIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   95.73
_cell_angle_beta   95.73
_cell_angle_gamma   143.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr8
_chemical_formula_sum   'Sc1 Ir8'
_cell_volume   134.49
_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
  Sc  Sc8  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.42  0.58  0.95  1.0
  Ir  Ir1  1  0.58  0.42  0.95  1.0
  Ir  Ir2  1  0.0  0.54  0.0  1.0
  Ir  Ir3  1  0.73  0.73  0.0  1.0
  Ir  Ir4  1  0.54  0.0  0.0  1.0
  Ir  Ir5  1  0.42  0.42  0.95  1.0
  Ir  Ir6  1  0.0  0.76  0.0  1.0
  Ir  Ir7  1  0.76  0.0  0.0  1.0

data_ScIr8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   11.73
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIr8
_chemical_formula_sum   'Sc2 Ir16'
_cell_volume   268.99
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  4  0.0  0.42  0.05  1.0
  Ir  Ir2  4  0.12  0.12  0.0  1.0
  Ir  Ir3  4  0.23  0.23  0.0  1.0
  Ir  Ir4  2  0.08  0.5  0.05  1.0
  Ir  Ir5  2  0.27  0.0  0.0  1.0

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