data_Ti2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   4.54
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Pd
_chemical_formula_sum   'Ti8 Pd4'
_cell_volume   201.31
_cell_formula_units_Z   4
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  Ti4  1  0.03  0.14  0.61  1.0
  Ti  Ti5  1  0.05  0.14  0.47  1.0
  Ti  Ti6  1  0.83  0.41  0.63  1.0
  Ti  Ti7  1  0.85  0.41  0.45  1.0
  Ti  Ti8  1  0.91  0.14  0.24  1.0
  Ti  Ti9  1  0.94  0.14  0.06  1.0
  Ti  Ti10  1  0.71  0.41  0.21  1.0
  Ti  Ti11  1  0.73  0.41  0.08  1.0
  Pd  Pd0  1  0.39  0.14  0.03  1.0
  Pd  Pd1  1  0.49  0.41  0.19  1.0
  Pd  Pd2  1  0.28  0.14  0.5  1.0
  Pd  Pd3  1  0.37  0.41  0.65  1.0

data_Ti2Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   5.76
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Pd
_chemical_formula_sum   'Ti8 Pd4'
_cell_volume   201.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.36  0.03  0.39  1.0
  Ti  Ti1  2  0.36  0.05  0.21  1.0
  Ti  Ti2  2  0.36  0.15  0.76  1.0
  Ti  Ti3  2  0.36  0.17  0.63  1.0
  Pd  Pd4  2  0.36  0.39  0.65  1.0
  Pd  Pd5  2  0.36  0.51  0.19  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Pd Pd Pd Pd
Ti Ti Ti Ti Ti Ti Ti Ti Pd Pd Pd Pd 0 1 o o o 1 10 o o o 2 3 o o o 4 5 o o o 6 7 o o o 6 9 o o o 8 9 o o o 10 11 o o o 