data_TiSiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   144.31
_cell_angle_beta   131.2
_cell_angle_gamma   61.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiPd
_chemical_formula_sum   'Ti1 Si1 Pd1'
_cell_volume   44.64
_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  Ti2  1  0.0  0.0  0.64  1.0
  Si  Si1  1  0.0  0.0  0.38  1.0
  Pd  Pd0  1  0.0  0.0  0.02  1.0

data_TiSiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.87
_cell_length_c   4.68
_cell_angle_alpha   114.4
_cell_angle_beta   107.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiPd
_chemical_formula_sum   'Ti1 Si1 Pd1'
_cell_volume   44.64
_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  0.64  0.64  1.0
  Si  Si1  1  0.0  0.38  0.38  1.0
  Pd  Pd2  1  0.0  0.02  0.02  1.0

Ti Si Pd