data_Si2GePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.38
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GePt
_chemical_formula_sum   'Si2 Ge1 Pt1'
_cell_volume   67.42
_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  0.1  0.69  0.33  1.0
  Si  Si3  1  0.62  0.69  0.83  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.36  0.0  0.58  1.0

data_Si2GePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.38
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2GePt
_chemical_formula_sum   'Si2 Ge1 Pt1'
_cell_volume   67.42
_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  0.1  0.69  0.33  1.0
  Si  Si1  1  0.62  0.69  0.83  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.36  0.0  0.58  1.0

Si Si Ge Pt
Si Si Ge Pt 0 2 o + o 0 0 + o o 0 3 o + o 1 3 o + o 1 2 o + + 1 2 + + + 