data_TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   2.8
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd
_chemical_formula_sum   'Ti2 Pd2'
_cell_volume   63.17
_cell_formula_units_Z   2
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  0.15  0.0  0.46  1.0
  Ti  Ti1  1  0.44  0.0  0.45  1.0
  Pd  Pd2  1  0.15  0.4  1.0  1.0
  Pd  Pd3  1  0.44  0.4  0.92  1.0

data_TiPd
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.59
_cell_length_b   2.8
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiPd
_chemical_formula_sum   'Ti2 Pd2'
_cell_volume   63.17
_cell_formula_units_Z   2
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  0.15  0.0  0.99  1.0
  Pd  Pd1  2  0.15  0.4  0.46  1.0

Ti Ti Pd Pd