data_Nb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Pd
_chemical_formula_sum   'Nb16 Pd8'
_cell_volume   424.7
_cell_formula_units_Z   8
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  0.49  0.47  0.47  1.0
  Nb  Nb1  1  0.47  0.49  0.47  1.0
  Nb  Nb2  1  0.47  0.47  0.49  1.0
  Nb  Nb3  1  0.49  0.49  0.49  1.0
  Nb  Nb4  1  0.97  0.97  0.13  1.0
  Nb  Nb5  1  0.97  0.13  0.97  1.0
  Nb  Nb6  1  0.13  0.97  0.97  1.0
  Nb  Nb7  1  0.8  0.97  0.97  1.0
  Nb  Nb8  1  0.97  0.8  0.97  1.0
  Nb  Nb9  1  0.97  0.97  0.8  1.0
  Nb  Nb10  1  0.95  0.95  0.78  1.0
  Nb  Nb11  1  0.95  0.78  0.95  1.0
  Nb  Nb12  1  0.78  0.95  0.95  1.0
  Nb  Nb13  1  0.12  0.95  0.95  1.0
  Nb  Nb14  1  0.95  0.12  0.95  1.0
  Nb  Nb15  1  0.95  0.95  0.12  1.0
  Pd  Pd16  1  0.92  0.92  0.92  1.0
  Pd  Pd17  1  0.98  0.98  0.92  1.0
  Pd  Pd18  1  0.98  0.92  0.98  1.0
  Pd  Pd19  1  0.92  0.98  0.98  1.0
  Pd  Pd20  1  1.0  1.0  1.0  1.0
  Pd  Pd21  1  0.93  0.93  1.0  1.0
  Pd  Pd22  1  0.93  1.0  0.93  1.0
  Pd  Pd23  1  1.0  0.93  0.93  1.0

data_Nb2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   20.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2Pd
_chemical_formula_sum   'Nb48 Pd24'
_cell_volume   1274.09
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.01  0.01  0.52  1.0
  Nb  Nb1  9  0.06  0.11  0.98  1.0
  Nb  Nb2  9  0.06  0.94  1.0  1.0
  Nb  Nb3  9  0.11  0.06  0.09  1.0
  Nb  Nb4  9  0.11  0.06  0.11  1.0
  Nb  Nb5  3  0.0  0.0  0.51  1.0
  Pd  Pd6  9  0.02  0.98  0.05  1.0
  Pd  Pd7  9  0.04  0.02  0.04  1.0
  Pd  Pd8  3  0.0  0.0  0.0  1.0
  Pd  Pd9  3  0.0  0.0  0.08  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Pd Pd Pd Pd Pd Pd Pd Pd
Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Pd Pd Pd Pd Pd Pd Pd Pd 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 4 15 o o o 4 20 o o - 5 14 o o o 5 20 o - o 6 13 o o o 6 20 - o o 7 12 o o o 7 16 o o o 8 11 o o o 8 16 o o o 9 10 o o o 9 16 o o o 10 16 o o o 11 16 o o o 12 16 o o o 13 20 - o o 14 20 o - o 15 20 o o - 16 23 o o o 16 22 o o o 16 21 o o o 16 19 o o o 16 18 o o o 16 17 o o o 17 22 o o o 17 23 o o o 17 20 o o o 18 21 o o o 18 23 o o o 18 20 o o o 19 21 o o o 19 22 o o o 19 20 o o o 20 23 o o o 20 21 o o o 20 22 o o o 