data_Si2MoPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.3
_cell_angle_alpha   105.75
_cell_angle_beta   105.75
_cell_angle_gamma   35.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoPt
_chemical_formula_sum   'Si2 Mo1 Pt1'
_cell_volume   58.87
_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  0.08  0.0  0.19  1.0
  Si  Si3  1  0.88  0.0  0.89  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.48  0.0  0.54  1.0

data_Si2MoPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.45
_cell_length_c   5.3
_cell_angle_alpha   105.75
_cell_angle_beta   90.0
_cell_angle_gamma   107.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoPt
_chemical_formula_sum   'Si2 Mo1 Pt1'
_cell_volume   58.87
_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  0.12  0.11  1.0
  Si  Si1  1  0.0  0.92  0.81  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.52  0.46  1.0

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