data_SiMoPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   151.26
_cell_angle_beta   134.05
_cell_angle_gamma   55.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoPt2
_chemical_formula_sum   'Si1 Mo1 Pt2'
_cell_volume   60.73
_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  0.96  1.0
  Mo  Mo0  1  0.0  0.19  0.09  1.0
  Pt  Pt1  1  0.0  0.0  0.88  1.0
  Pt  Pt2  1  0.39  0.0  0.96  1.0

data_SiMoPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.38
_cell_length_c   5.61
_cell_angle_alpha   112.97
_cell_angle_beta   104.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoPt2
_chemical_formula_sum   'Si1 Mo1 Pt2'
_cell_volume   60.73
_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  0.04  0.04  0.04  1.0
  Mo  Mo1  1  0.91  0.1  0.1  1.0
  Pt  Pt2  1  0.12  0.12  0.12  1.0
  Pt  Pt3  1  0.43  0.04  0.43  1.0

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