data_Si2SbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2SbIr
_chemical_formula_sum   'Si2 Sb1 Ir1'
_cell_volume   71.01
_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
  Si  Si2  1  0.55  0.55  0.57  1.0
  Si  Si3  1  0.0  0.0  0.98  1.0
  Sb  Sb1  1  0.0  0.0  0.32  1.0
  Ir  Ir0  1  0.55  0.55  0.26  1.0

data_Si2SbIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2SbIr
_chemical_formula_sum   'Si4 Sb2 Ir2'
_cell_volume   142.02
_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
  Si  Si0  2  0.0  0.0  0.98  1.0
  Si  Si1  2  0.05  0.5  0.57  1.0
  Sb  Sb2  2  0.0  0.0  0.32  1.0
  Ir  Ir3  2  0.05  0.5  0.26  1.0

Si Si Sb Ir
Si Si Sb Ir 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 3 o o o 1 3 - - + 1 3 - o + 1 3 o - + 1 3 o o + 1 1 + o o 1 1 o + o 1 2 o o + 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 