data_Pd12Br17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18
_cell_length_b   11.18
_cell_length_c   11.18
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd12Br17
_chemical_formula_sum   'Pd12 Br17'
_cell_volume   1076.49
_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  Pd17  1  0.69  0.34  0.69  1.0
  Pd  Pd18  1  0.76  0.8  0.76  1.0
  Pd  Pd19  1  0.24  0.12  0.76  1.0
  Pd  Pd20  1  0.76  0.12  0.24  1.0
  Pd  Pd21  1  0.24  0.76  0.12  1.0
  Pd  Pd22  1  0.76  0.24  0.12  1.0
  Pd  Pd23  1  0.76  0.76  0.8  1.0
  Pd  Pd24  1  0.69  0.69  0.34  1.0
  Pd  Pd25  1  0.12  0.76  0.24  1.0
  Pd  Pd26  1  0.12  0.24  0.76  1.0
  Pd  Pd27  1  0.34  0.69  0.69  1.0
  Pd  Pd28  1  0.8  0.76  0.76  1.0
  Br  Br0  1  0.24  0.27  0.24  1.0
  Br  Br1  1  0.22  0.82  0.22  1.0
  Br  Br2  1  0.24  0.64  0.76  1.0
  Br  Br3  1  0.76  0.64  0.24  1.0
  Br  Br4  1  0.24  0.76  0.64  1.0
  Br  Br5  1  0.76  0.24  0.64  1.0
  Br  Br6  1  0.22  0.22  0.82  1.0
  Br  Br7  1  0.24  0.24  0.27  1.0
  Br  Br8  1  0.64  0.76  0.24  1.0
  Br  Br9  1  0.64  0.24  0.76  1.0
  Br  Br10  1  0.27  0.24  0.24  1.0
  Br  Br11  1  0.82  0.22  0.22  1.0
  Br  Br12  1  0.76  0.24  0.76  1.0
  Br  Br13  1  0.69  0.69  0.69  1.0
  Br  Br14  1  0.76  0.76  0.24  1.0
  Br  Br15  1  0.24  0.76  0.76  1.0
  Br  Br16  1  0.0  0.0  0.0  1.0

data_Pd12Br17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   18.26
_cell_length_b   18.26
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pd12Br17
_chemical_formula_sum   'Pd36 Br51'
_cell_volume   3229.46
_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  0.06  0.47  0.71  1.0
  Pd  Pd1  9  0.02  0.01  0.78  1.0
  Pd  Pd2  9  0.1  0.55  0.24  1.0
  Br  Br3  18  0.03  0.45  0.21  1.0
  Br  Br4  9  0.02  0.01  0.25  1.0
  Br  Br5  9  0.07  0.53  0.75  1.0
  Br  Br6  9  0.17  0.35  0.59  1.0
  Br  Br7  3  0.0  0.0  0.0  1.0
  Br  Br8  3  0.0  0.0  0.69  1.0

Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br