data_TiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti1 Pd3'
_cell_volume   61.58
_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  0.0  1.0
  Pd  Pd0  1  0.76  0.0  0.0  1.0
  Pd  Pd1  1  0.38  0.91  0.46  1.0
  Pd  Pd2  1  0.38  0.09  0.46  1.0

data_TiPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   108.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti1 Pd3'
_cell_volume   61.58
_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  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.76  0.0  1.0
  Pd  Pd2  1  0.46  0.38  0.91  1.0
  Pd  Pd3  1  0.46  0.38  0.09  1.0

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