data_Pd17C12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd17C12
_chemical_formula_sum   'Pd17 C12'
_cell_volume   503.25
_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
  Pd  Pd12  1  0.18  0.03  0.97  1.0
  Pd  Pd13  1  0.18  0.97  0.03  1.0
  Pd  Pd14  1  0.83  0.04  0.04  1.0
  Pd  Pd15  1  0.84  0.97  0.97  1.0
  Pd  Pd16  1  0.04  0.04  0.83  1.0
  Pd  Pd17  1  0.97  0.97  0.84  1.0
  Pd  Pd18  1  0.03  0.97  0.18  1.0
  Pd  Pd19  1  0.97  0.03  0.18  1.0
  Pd  Pd20  1  0.03  0.18  0.97  1.0
  Pd  Pd21  1  0.97  0.18  0.03  1.0
  Pd  Pd22  1  0.97  0.84  0.97  1.0
  Pd  Pd23  1  0.04  0.83  0.04  1.0
  Pd  Pd24  1  0.6  0.6  0.4  1.0
  Pd  Pd25  1  0.6  0.4  0.6  1.0
  Pd  Pd26  1  0.4  0.6  0.6  1.0
  Pd  Pd27  1  0.41  0.41  0.41  1.0
  Pd  Pd28  1  0.0  0.0  0.0  1.0
  C  C0  1  0.15  0.07  0.93  1.0
  C  C1  1  0.15  0.93  0.07  1.0
  C  C2  1  0.88  0.07  0.07  1.0
  C  C3  1  0.86  0.94  0.94  1.0
  C  C4  1  0.07  0.07  0.88  1.0
  C  C5  1  0.94  0.94  0.86  1.0
  C  C6  1  0.07  0.93  0.15  1.0
  C  C7  1  0.93  0.07  0.15  1.0
  C  C8  1  0.07  0.15  0.93  1.0
  C  C9  1  0.93  0.15  0.07  1.0
  C  C10  1  0.94  0.86  0.94  1.0
  C  C11  1  0.07  0.88  0.07  1.0

data_Pd17C12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.17
_cell_length_b   14.17
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pd17C12
_chemical_formula_sum   'Pd51 C36'
_cell_volume   1509.76
_cell_formula_units_Z   3
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Pd  Pd0  18  0.12  0.03  0.06  1.0
  Pd  Pd1  9  0.04  0.09  0.93  1.0
  Pd  Pd2  9  0.07  0.13  0.53  1.0
  Pd  Pd3  9  0.07  0.14  0.97  1.0
  Pd  Pd4  3  0.0  0.0  0.0  1.0
  Pd  Pd5  3  0.0  0.0  0.41  1.0
  C  C6  18  0.02  0.11  0.05  1.0
  C  C7  9  0.03  0.05  0.92  1.0
  C  C8  9  0.06  0.13  0.0  1.0

Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd C C C C C C C C C C C C
Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd C C C C C C C C C C C C 0 17 o o o 1 18 o o o 2 19 o o o 3 20 o o o 4 21 o o o 5 22 o o o 6 23 o o o 7 24 o o o 8 25 o o o 9 26 o o o 10 27 o o o 11 28 o o o 12 15 o o o 13 15 o o o 14 15 o o o 16 22 - - - 16 20 - - - 16 27 - - - 17 21 o o o 18 28 o o o 19 24 o o o 19 26 o o o 21 25 o o o 23 28 o o o 