data_TiNb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   134.72
_cell_angle_beta   134.72
_cell_angle_gamma   65.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Pd
_chemical_formula_sum   'Ti1 Nb2 Pd1'
_cell_volume   68.23
_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
  Nb  Nb0  1  0.99  0.0  0.16  1.0
  Nb  Nb1  1  0.0  0.0  0.33  1.0
  Pd  Pd2  1  0.0  0.99  0.16  1.0

data_TiNb2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   122.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNb2Pd
_chemical_formula_sum   'Ti2 Nb4 Pd2'
_cell_volume   136.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.17  0.5  0.67  1.0
  Nb  Nb2  2  0.33  0.5  0.82  1.0
  Pd  Pd3  2  0.33  0.5  0.82  1.0

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