data_Ti2GePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.69
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GePd
_chemical_formula_sum   'Ti2 Ge1 Pd1'
_cell_volume   64.55
_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  0.62  1.0
  Ti  Ti3  1  0.54  0.85  0.52  1.0
  Ge  Ge0  1  0.0  0.0  0.74  1.0
  Pd  Pd1  1  0.54  0.85  0.27  1.0

data_Ti2GePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.69
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GePd
_chemical_formula_sum   'Ti2 Ge1 Pd1'
_cell_volume   64.55
_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  0.62  1.0
  Ti  Ti1  1  0.54  0.85  0.52  1.0
  Ge  Ge2  1  0.0  0.0  0.74  1.0
  Pd  Pd3  1  0.54  0.85  0.27  1.0

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