data_Nb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   149.1
_cell_angle_beta   149.1
_cell_angle_gamma   44.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pd
_chemical_formula_sum   'Nb4 Pd2'
_cell_volume   123.8
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.07  0.0  0.4  1.0
  Nb  Nb1  1  0.07  0.0  0.8  1.0
  Nb  Nb2  1  0.0  0.0  0.01  1.0
  Nb  Nb3  1  0.0  0.0  0.41  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.0  0.07  0.6  1.0

data_Nb2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   7.78
_cell_angle_alpha   105.45
_cell_angle_beta   105.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pd
_chemical_formula_sum   'Nb4 Pd2'
_cell_volume   123.8
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.2  0.0  0.27  1.0
  Nb  Nb1  1  0.59  0.0  0.59  1.0
  Nb  Nb2  1  0.6  0.0  0.67  1.0
  Nb  Nb3  1  0.99  0.0  0.99  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.47  0.07  0.47  1.0

Nb Nb Nb Nb Pd Pd
Nb Nb Nb Nb Pd Pd 0 3 o o o 1 5 o o o 2 4 o o o 3 5 o o o 