data_Ni22Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni22Pd
_chemical_formula_sum   'Ni44 Pd2'
_cell_volume   524.75
_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
  Ni  Ni0  1  0.57  0.54  0.24  1.0
  Ni  Ni1  1  0.24  0.54  0.57  1.0
  Ni  Ni2  1  0.24  0.27  0.24  1.0
  Ni  Ni3  1  0.57  0.27  0.57  1.0
  Ni  Ni4  1  0.54  0.57  0.24  1.0
  Ni  Ni5  1  0.54  0.24  0.57  1.0
  Ni  Ni6  1  0.27  0.57  0.57  1.0
  Ni  Ni7  1  0.27  0.24  0.24  1.0
  Ni  Ni8  1  0.57  0.57  0.27  1.0
  Ni  Ni9  1  0.24  0.24  0.27  1.0
  Ni  Ni10  1  0.57  0.24  0.54  1.0
  Ni  Ni11  1  0.24  0.57  0.54  1.0
  Ni  Ni12  1  0.77  0.07  0.04  1.0
  Ni  Ni13  1  0.04  0.07  0.77  1.0
  Ni  Ni14  1  0.77  0.74  0.77  1.0
  Ni  Ni15  1  0.04  0.74  0.04  1.0
  Ni  Ni16  1  0.77  0.04  0.07  1.0
  Ni  Ni17  1  0.04  0.77  0.07  1.0
  Ni  Ni18  1  0.04  0.04  0.74  1.0
  Ni  Ni19  1  0.77  0.77  0.74  1.0
  Ni  Ni20  1  0.74  0.04  0.04  1.0
  Ni  Ni21  1  0.74  0.77  0.77  1.0
  Ni  Ni22  1  0.07  0.77  0.04  1.0
  Ni  Ni23  1  0.07  0.04  0.77  1.0
  Ni  Ni24  1  0.65  0.4  0.4  1.0
  Ni  Ni25  1  0.15  0.4  0.4  1.0
  Ni  Ni26  1  0.4  0.4  0.15  1.0
  Ni  Ni27  1  0.4  0.4  0.65  1.0
  Ni  Ni28  1  0.4  0.65  0.4  1.0
  Ni  Ni29  1  0.4  0.15  0.4  1.0
  Ni  Ni30  1  0.6  0.6  0.35  1.0
  Ni  Ni31  1  0.6  0.6  0.85  1.0
  Ni  Ni32  1  0.85  0.6  0.6  1.0
  Ni  Ni33  1  0.35  0.6  0.6  1.0
  Ni  Ni34  1  0.6  0.35  0.6  1.0
  Ni  Ni35  1  0.6  0.85  0.6  1.0
  Ni  Ni36  1  0.8  0.8  0.6  1.0
  Ni  Ni37  1  0.6  0.8  0.8  1.0
  Ni  Ni38  1  0.6  0.6  0.6  1.0
  Ni  Ni39  1  0.8  0.6  0.8  1.0
  Ni  Ni40  1  0.8  0.8  0.0  1.0
  Ni  Ni41  1  0.0  0.8  0.8  1.0
  Ni  Ni42  1  0.0  0.0  0.0  1.0
  Ni  Ni43  1  0.8  0.0  0.8  1.0
  Pd  Pd44  1  0.0  0.0  0.0  1.0
  Pd  Pd45  1  0.2  0.2  0.2  1.0

data_Ni22Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   22.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni22Pd
_chemical_formula_sum   'Ni132 Pd6'
_cell_volume   1574.24
_cell_formula_units_Z   6
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
  Ni  Ni0  18  0.19  0.08  0.04  1.0
  Ni  Ni1  18  0.21  0.09  0.55  1.0
  Ni  Ni2  9  0.01  0.02  0.75  1.0
  Ni  Ni3  9  0.02  0.01  0.24  1.0
  Ni  Ni4  9  0.07  0.13  0.13  1.0
  Ni  Ni5  9  0.08  0.17  0.31  1.0
  Ni  Ni6  9  0.08  0.92  0.51  1.0
  Ni  Ni7  9  0.13  0.07  0.27  1.0
  Ni  Ni8  9  0.17  0.08  0.48  1.0
  Ni  Ni9  9  0.17  0.08  0.68  1.0
  Ni  Ni10  9  0.2  0.1  0.06  1.0
  Ni  Ni11  9  0.2  0.1  0.53  1.0
  Ni  Ni12  3  0.0  0.0  0.4  1.0
  Ni  Ni13  3  0.0  0.0  1.0  1.0
  Pd  Pd14  3  0.0  0.0  0.0  1.0
  Pd  Pd15  3  0.0  0.0  0.8  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pd Pd 0 4 o o o 0 8 o o o 0 24 o o o 0 28 o o o 1 11 o o o 1 6 o o o 1 27 o o o 1 28 o o o 2 9 o o o 2 7 o o o 2 25 o o o 2 26 o o o 2 29 o o o 2 45 o o o 3 10 o o o 3 5 o o o 3 24 o o o 3 27 o o o 3 34 o o o 4 8 o o o 4 24 o o o 4 28 o o o 5 10 o o o 5 24 o o o 5 27 o o o 6 11 o o o 6 27 o o o 6 28 o o o 6 33 o o o 7 9 o o o 7 25 o o o 7 26 o o o 7 29 o o o 7 45 o o o 8 24 o o o 8 28 o o o 8 30 o o o 9 25 o o o 9 26 o o o 9 29 o o o 9 45 o o o 10 24 o o o 10 27 o o o 11 27 o o o 11 28 o o o 12 16 o o o 12 20 o o o 13 23 o o o 13 18 o o o 14 21 o o o 14 19 o o o 14 36 o o o 14 37 o o o 14 39 o o o 15 22 o o o 15 17 o o o 15 40 - o o 15 41 o o - 16 20 o o o 17 22 o o o 18 23 o o o 18 41 o - o 18 43 - o o 19 21 o o o 19 36 o o o 19 37 o o o 19 39 o o o 20 40 o - o 20 43 o o - 21 36 o o o 21 37 o o o 21 39 o o o 24 34 o o o 24 30 o o o 25 29 o o o 25 26 o o o 26 29 o o o 27 34 o o o 27 33 o o o 28 33 o o o 28 30 o o o 30 38 o o o 31 39 o o o 31 37 o o o 31 38 o o o 32 39 o o o 32 36 o o o 32 38 o o o 33 38 o o o 34 38 o o o 35 37 o o o 35 36 o o o 35 38 o o o 40 41 + o - 40 43 o + - 41 43 - + o 42 44 o o o 