data_Ti2SnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   135.57
_cell_angle_beta   131.28
_cell_angle_gamma   68.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnPd
_chemical_formula_sum   'Ti2 Sn1 Pd1'
_cell_volume   69.32
_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  0.11  0.17  1.0
  Ti  Ti3  1  0.94  0.0  0.07  1.0
  Sn  Sn1  1  0.0  0.0  0.24  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ti2SnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.22
_cell_length_c   5.12
_cell_angle_alpha   114.36
_cell_angle_beta   112.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnPd
_chemical_formula_sum   'Ti2 Sn1 Pd1'
_cell_volume   69.32
_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  0.83  0.94  0.94  1.0
  Ti  Ti1  1  0.86  0.93  0.86  1.0
  Sn  Sn2  1  0.76  0.76  0.76  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ti Ti Sn Pd
Ti Ti Sn Pd 0 1 - o o 0 3 o o o 1 2 + o o 1 3 + o o 