data_SiGe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Pt
_chemical_formula_sum   'Si1 Ge2 Pt1'
_cell_volume   68.09
_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  0.22  1.0
  Ge  Ge0  1  0.53  0.53  0.11  1.0
  Ge  Ge1  1  0.0  0.0  0.02  1.0
  Pt  Pt2  1  0.53  0.53  0.85  1.0

data_SiGe2Pt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiGe2Pt
_chemical_formula_sum   'Si2 Ge4 Pt2'
_cell_volume   136.19
_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  0.22  1.0
  Ge  Ge1  2  0.0  0.0  0.02  1.0
  Ge  Ge2  2  0.03  0.5  0.11  1.0
  Pt  Pt3  2  0.03  0.5  0.85  1.0

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