data_TiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   57.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti2 Pd4'
_cell_volume   93.19
_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  Ti4  1  0.31  0.26  0.16  1.0
  Ti  Ti5  1  0.31  0.74  0.47  1.0
  Pd  Pd0  1  0.68  0.99  0.16  1.0
  Pd  Pd1  1  0.93  0.01  0.47  1.0
  Pd  Pd2  1  0.93  0.99  0.16  1.0
  Pd  Pd3  1  0.68  0.01  0.47  1.0

data_TiPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.62
_cell_length_b   4.68
_cell_length_c   4.9
_cell_angle_alpha   118.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti2 Pd4'
_cell_volume   93.19
_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  0.34  0.26  0.76  1.0
  Pd  Pd1  2  0.34  0.99  0.12  1.0
  Pd  Pd2  2  0.34  0.99  0.87  1.0

Ti Ti Pd Pd Pd Pd