data_Ti2GePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GePt
_chemical_formula_sum   'Ti2 Ge1 Pt1'
_cell_volume   65.0
_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  Ti2  1  0.0  0.0  0.45  1.0
  Ti  Ti3  1  0.47  0.47  0.95  1.0
  Ge  Ge0  1  0.0  0.0  0.78  1.0
  Pt  Pt1  1  0.47  0.47  0.58  1.0

data_Ti2GePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2GePt
_chemical_formula_sum   'Ti4 Ge2 Pt2'
_cell_volume   129.99
_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
  Ti  Ti1  2  0.47  0.0  0.95  1.0
  Ge  Ge2  2  0.0  0.0  0.78  1.0
  Pt  Pt3  2  0.47  0.0  0.58  1.0

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