data_TiNb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   143.09
_cell_angle_beta   127.61
_cell_angle_gamma   65.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Pd
_chemical_formula_sum   'Ti1 Nb2 Pd1'
_cell_volume   67.94
_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  0.63  1.0
  Nb  Nb0  1  0.66  0.0  0.04  1.0
  Nb  Nb1  1  0.0  0.0  0.16  1.0
  Pd  Pd2  1  0.66  0.0  0.4  1.0

data_TiNb2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.64
_cell_length_c   5.25
_cell_angle_alpha   116.19
_cell_angle_beta   108.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Pd
_chemical_formula_sum   'Ti1 Nb2 Pd1'
_cell_volume   67.94
_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  0.63  0.63  1.0
  Nb  Nb1  1  0.0  0.04  0.37  1.0
  Nb  Nb2  1  0.0  0.16  0.16  1.0
  Pd  Pd3  1  0.0  0.4  0.74  1.0

Ti Nb Nb Pd