data_TiSnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.7
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnPd2
_chemical_formula_sum   'Ti1 Sn1 Pd2'
_cell_volume   68.71
_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  0.25  1.0
  Sn  Sn2  1  0.56  0.35  0.2  1.0
  Pd  Pd0  1  0.0  0.35  0.55  1.0
  Pd  Pd1  1  0.56  0.0  0.69  1.0

data_TiSnPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.67
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnPd2
_chemical_formula_sum   'Ti1 Sn1 Pd2'
_cell_volume   68.71
_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  0.75  0.0  1.0
  Sn  Sn1  1  0.44  0.8  0.65  1.0
  Pd  Pd2  1  0.0  0.45  0.65  1.0
  Pd  Pd3  1  0.44  0.31  0.0  1.0

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