data_Si2IrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrPt
_chemical_formula_sum   'Si2 Ir1 Pt1'
_cell_volume   58.86
_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  0.0  0.0  0.29  1.0
  Si  Si3  1  0.41  0.41  0.03  1.0
  Ir  Ir0  1  0.0  0.0  0.48  1.0
  Pt  Pt1  1  0.41  0.41  0.67  1.0

data_Si2IrPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2IrPt
_chemical_formula_sum   'Si4 Ir2 Pt2'
_cell_volume   117.73
_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  0.29  1.0
  Si  Si1  2  0.41  0.0  0.03  1.0
  Ir  Ir2  2  0.0  0.0  0.48  1.0
  Pt  Pt3  2  0.41  0.0  0.67  1.0

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