data_SiIrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.92
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrPt2
_chemical_formula_sum   'Si1 Ir1 Pt2'
_cell_volume   59.66
_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  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.37  0.0  0.63  1.0
  Pt  Pt1  1  0.85  0.96  0.03  1.0
  Pt  Pt2  1  0.77  0.96  0.23  1.0

data_SiIrPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.92
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiIrPt2
_chemical_formula_sum   'Si1 Ir1 Pt2'
_cell_volume   59.66
_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  Si0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.37  0.0  0.63  1.0
  Pt  Pt2  1  0.77  0.96  0.23  1.0
  Pt  Pt3  1  0.85  0.96  0.03  1.0

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