data_TiSiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   19.61
_cell_angle_beta   19.61
_cell_angle_gamma   19.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiPt2
_chemical_formula_sum   'Ti1 Si1 Pt2'
_cell_volume   61.16
_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
  Ti  Ti3  1  0.0  0.0  0.55  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.0  0.0  0.7  1.0
  Pt  Pt1  1  0.0  0.0  0.4  1.0

data_TiSiPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   2.91
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSiPt2
_chemical_formula_sum   'Ti2 Si2 Pt4'
_cell_volume   122.32
_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
  Ti  Ti0  2  0.0  0.0  0.45  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Pt  Pt2  2  0.0  0.0  0.3  1.0
  Pt  Pt3  2  0.0  0.0  0.6  1.0

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