data_TiAl2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.88
_cell_angle_alpha   98.16
_cell_angle_beta   98.16
_cell_angle_gamma   118.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ge
_chemical_formula_sum   'Ti1 Al2 Ge1'
_cell_volume   65.84
_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  0.0  1.0
  Al  Al0  1  0.94  0.23  0.39  1.0
  Al  Al1  1  0.94  0.77  0.39  1.0
  Ge  Ge2  1  0.67  0.0  0.0  1.0

data_TiAl2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   118.15
_cell_angle_beta   98.16
_cell_angle_gamma   98.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ge
_chemical_formula_sum   'Ti1 Al2 Ge1'
_cell_volume   65.84
_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  Ti0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.39  0.94  0.23  1.0
  Al  Al2  1  0.39  0.94  0.77  1.0
  Ge  Ge3  1  0.0  0.67  0.0  1.0

Ti Al Al Ge
Ti Al Al Ge 0 3 - o o 0 1 - o o 0 2 - - - 0 2 - - o 1 3 o o o 