data_Cr22Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   9.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr22Pd
_chemical_formula_sum   'Cr44 Pd2'
_cell_volume   558.51
_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
  Cr  Cr0  1  0.27  0.97  0.1  1.0
  Cr  Cr1  1  0.27  0.1  0.97  1.0
  Cr  Cr2  1  0.8  0.1  0.1  1.0
  Cr  Cr3  1  0.8  0.97  0.97  1.0
  Cr  Cr4  1  0.1  0.8  0.1  1.0
  Cr  Cr5  1  0.97  0.8  0.97  1.0
  Cr  Cr6  1  0.1  0.27  0.97  1.0
  Cr  Cr7  1  0.97  0.27  0.1  1.0
  Cr  Cr8  1  0.1  0.97  0.27  1.0
  Cr  Cr9  1  0.97  0.1  0.27  1.0
  Cr  Cr10  1  0.97  0.97  0.8  1.0
  Cr  Cr11  1  0.1  0.1  0.8  1.0
  Cr  Cr12  1  0.53  0.7  0.37  1.0
  Cr  Cr13  1  0.53  0.37  0.7  1.0
  Cr  Cr14  1  0.54  0.7  0.7  1.0
  Cr  Cr15  1  0.54  0.37  0.37  1.0
  Cr  Cr16  1  0.7  0.7  0.54  1.0
  Cr  Cr17  1  0.37  0.37  0.54  1.0
  Cr  Cr18  1  0.7  0.37  0.53  1.0
  Cr  Cr19  1  0.37  0.7  0.53  1.0
  Cr  Cr20  1  0.7  0.53  0.37  1.0
  Cr  Cr21  1  0.37  0.53  0.7  1.0
  Cr  Cr22  1  0.37  0.54  0.37  1.0
  Cr  Cr23  1  0.7  0.54  0.7  1.0
  Cr  Cr24  1  0.8  0.97  0.8  1.0
  Cr  Cr25  1  0.8  0.64  0.8  1.0
  Cr  Cr26  1  0.8  0.8  0.64  1.0
  Cr  Cr27  1  0.8  0.8  0.97  1.0
  Cr  Cr28  1  0.64  0.8  0.8  1.0
  Cr  Cr29  1  0.97  0.8  0.8  1.0
  Cr  Cr30  1  0.54  0.54  0.37  1.0
  Cr  Cr31  1  0.54  0.54  0.71  1.0
  Cr  Cr32  1  0.54  0.71  0.54  1.0
  Cr  Cr33  1  0.54  0.37  0.54  1.0
  Cr  Cr34  1  0.71  0.54  0.54  1.0
  Cr  Cr35  1  0.37  0.54  0.54  1.0
  Cr  Cr36  1  0.9  0.63  0.9  1.0
  Cr  Cr37  1  0.9  0.9  0.63  1.0
  Cr  Cr38  1  0.63  0.9  0.9  1.0
  Cr  Cr39  1  0.63  0.63  0.63  1.0
  Cr  Cr40  1  0.9  0.17  0.9  1.0
  Cr  Cr41  1  0.9  0.9  0.17  1.0
  Cr  Cr42  1  0.17  0.9  0.9  1.0
  Cr  Cr43  1  0.17  0.17  0.17  1.0
  Pd  Pd44  1  0.27  0.27  0.27  1.0
  Pd  Pd45  1  0.0  0.0  0.0  1.0

data_Cr22Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   22.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr22Pd
_chemical_formula_sum   'Cr132 Pd6'
_cell_volume   1675.52
_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
  Cr  Cr0  18  0.0  0.17  0.47  1.0
  Cr  Cr1  18  0.02  0.86  0.88  1.0
  Cr  Cr2  9  0.06  0.11  0.41  1.0
  Cr  Cr3  9  0.06  0.11  0.14  1.0
  Cr  Cr4  9  0.06  0.12  0.57  1.0
  Cr  Cr5  9  0.09  0.18  0.01  1.0
  Cr  Cr6  9  0.11  0.05  0.35  1.0
  Cr  Cr7  9  0.11  0.06  0.25  1.0
  Cr  Cr8  9  0.11  0.06  0.52  1.0
  Cr  Cr9  9  0.12  0.06  0.09  1.0
  Cr  Cr10  9  0.18  0.09  0.19  1.0
  Cr  Cr11  9  0.2  0.1  0.0  1.0
  Cr  Cr12  3  0.0  0.0  0.37  1.0
  Cr  Cr13  3  0.0  0.0  0.83  1.0
  Pd  Pd14  3  0.0  0.0  0.0  1.0
  Pd  Pd15  3  0.0  0.0  0.73  1.0

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