data_PdW22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   10.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdW22
_chemical_formula_sum   'Pd2 W44'
_cell_volume   773.79
_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
  Pd  Pd0  1  0.64  0.64  0.64  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.1  0.01  0.56  1.0
  W  W3  1  0.1  0.56  0.01  1.0
  W  W4  1  0.47  0.56  0.56  1.0
  W  W5  1  0.47  0.01  0.01  1.0
  W  W6  1  0.56  0.47  0.56  1.0
  W  W7  1  0.01  0.47  0.01  1.0
  W  W8  1  0.56  0.1  0.01  1.0
  W  W9  1  0.01  0.1  0.56  1.0
  W  W10  1  0.56  0.01  0.1  1.0
  W  W11  1  0.01  0.56  0.1  1.0
  W  W12  1  0.01  0.01  0.47  1.0
  W  W13  1  0.56  0.56  0.47  1.0
  W  W14  1  0.83  0.37  0.21  1.0
  W  W15  1  0.83  0.21  0.37  1.0
  W  W16  1  0.75  0.37  0.37  1.0
  W  W17  1  0.75  0.21  0.21  1.0
  W  W18  1  0.37  0.37  0.75  1.0
  W  W19  1  0.21  0.21  0.75  1.0
  W  W20  1  0.37  0.21  0.83  1.0
  W  W21  1  0.21  0.37  0.83  1.0
  W  W22  1  0.37  0.83  0.21  1.0
  W  W23  1  0.21  0.83  0.37  1.0
  W  W24  1  0.21  0.75  0.21  1.0
  W  W25  1  0.37  0.75  0.37  1.0
  W  W26  1  0.93  0.9  0.93  1.0
  W  W27  1  0.93  0.96  0.93  1.0
  W  W28  1  0.93  0.93  0.96  1.0
  W  W29  1  0.93  0.93  0.9  1.0
  W  W30  1  0.96  0.93  0.93  1.0
  W  W31  1  0.9  0.93  0.93  1.0
  W  W32  1  0.29  0.29  0.32  1.0
  W  W33  1  0.29  0.29  0.26  1.0
  W  W34  1  0.29  0.26  0.29  1.0
  W  W35  1  0.29  0.32  0.29  1.0
  W  W36  1  0.26  0.29  0.29  1.0
  W  W37  1  0.32  0.29  0.29  1.0
  W  W38  1  0.47  0.82  0.47  1.0
  W  W39  1  0.47  0.47  0.82  1.0
  W  W40  1  0.82  0.47  0.47  1.0
  W  W41  1  0.82  0.82  0.82  1.0
  W  W42  1  0.47  0.11  0.47  1.0
  W  W43  1  0.47  0.47  0.11  1.0
  W  W44  1  0.11  0.47  0.47  1.0
  W  W45  1  0.11  0.11  0.11  1.0

data_PdW22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.3
_cell_length_b   10.3
_cell_length_c   25.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PdW22
_chemical_formula_sum   'Pd6 W132'
_cell_volume   2321.36
_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
  Pd  Pd0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.36  1.0
  W  W2  18  0.1  0.36  0.53  1.0
  W  W3  18  0.12  0.34  0.77  1.0
  W  W4  9  0.01  0.02  0.06  1.0
  W  W5  9  0.01  0.02  0.7  1.0
  W  W6  9  0.02  0.01  0.08  1.0
  W  W7  9  0.02  0.01  0.72  1.0
  W  W8  9  0.03  0.51  0.5  1.0
  W  W9  9  0.06  0.03  0.47  1.0
  W  W10  9  0.08  0.54  0.17  1.0
  W  W11  9  0.1  0.55  0.08  1.0
  W  W12  9  0.18  0.36  0.61  1.0
  W  W13  9  0.21  0.43  0.32  1.0
  W  W14  3  0.0  0.0  0.18  1.0
  W  W15  3  0.0  0.0  0.89  1.0

Pd Pd W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W W