data_Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   159.12
_cell_angle_beta   159.12
_cell_angle_gamma   29.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si3Ir
_chemical_formula_sum   'Si6 Ir2'
_cell_volume   124.48
_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
  Si  Si2  1  0.8  0.0  0.0  1.0
  Si  Si3  1  0.0  0.8  0.0  1.0
  Si  Si4  1  0.8  0.0  0.8  1.0
  Si  Si5  1  0.0  0.8  0.8  1.0
  Si  Si6  1  0.0  0.0  0.03  1.0
  Si  Si7  1  0.0  0.0  0.18  1.0
  Ir  Ir0  1  0.0  0.0  0.33  1.0
  Ir  Ir1  1  0.0  0.0  0.88  1.0

data_Si3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   104.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si3Ir
_chemical_formula_sum   'Si12 Ir4'
_cell_volume   248.97
_cell_formula_units_Z   4
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
  Si  Si0  4  0.1  0.1  0.2  1.0
  Si  Si1  4  0.4  0.4  0.0  1.0
  Si  Si2  2  0.03  0.0  0.03  1.0
  Si  Si3  2  0.18  0.0  0.18  1.0
  Ir  Ir4  2  0.33  0.0  0.33  1.0
  Ir  Ir5  2  0.38  0.5  0.88  1.0

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