data_SiSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSn2Ir
_chemical_formula_sum   'Si1 Sn2 Ir1'
_cell_volume   83.08
_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  Si1  1  0.0  0.0  0.57  1.0
  Sn  Sn2  1  0.6  0.6  0.62  1.0
  Sn  Sn3  1  0.0  0.0  0.47  1.0
  Ir  Ir0  1  0.6  0.6  0.58  1.0

data_SiSn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiSn2Ir
_chemical_formula_sum   'Si2 Sn4 Ir2'
_cell_volume   166.17
_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  0.57  1.0
  Sn  Sn1  2  0.0  0.0  0.47  1.0
  Sn  Sn2  2  0.1  0.5  0.62  1.0
  Ir  Ir3  2  0.1  0.5  0.58  1.0

Si Sn Sn Ir
Si Sn Sn Ir 0 2 o o o 1 3 o o o 