data_NaTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.69
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Pd
_chemical_formula_sum   'Na1 Ti2 Pd1'
_cell_volume   69.6
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.98  0.34  0.94  1.0
  Ti  Ti3  1  0.85  0.34  0.36  1.0
  Pd  Pd1  1  0.91  0.0  0.65  1.0

data_NaTi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.69
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Pd
_chemical_formula_sum   'Na1 Ti2 Pd1'
_cell_volume   69.6
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.85  0.34  0.36  1.0
  Ti  Ti2  1  0.98  0.34  0.94  1.0
  Pd  Pd3  1  0.91  0.0  0.65  1.0

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