data_TiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti2 Pd6'
_cell_volume   122.82
_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  Ti6  1  0.13  0.56  0.09  1.0
  Ti  Ti7  1  0.13  0.44  0.27  1.0
  Pd  Pd0  1  0.13  0.95  0.27  1.0
  Pd  Pd1  1  0.13  0.05  0.09  1.0
  Pd  Pd2  1  0.7  0.18  0.27  1.0
  Pd  Pd3  1  0.56  0.82  0.09  1.0
  Pd  Pd4  1  0.56  0.18  0.27  1.0
  Pd  Pd5  1  0.7  0.82  0.09  1.0

data_TiPd3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.35
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   110.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti2 Pd6'
_cell_volume   122.82
_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  0.09  0.0  0.44  1.0
  Pd  Pd1  2  0.09  0.0  0.95  1.0
  Pd  Pd2  2  0.09  0.43  0.18  1.0
  Pd  Pd3  2  0.09  0.57  0.18  1.0

Ti Ti Pd Pd Pd Pd Pd Pd