data_P17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28
_cell_length_b   10.28
_cell_length_c   10.28
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P17Br12
_chemical_formula_sum   'P17 Br12'
_cell_volume   835.32
_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
  P  P12  1  0.74  0.21  0.74  1.0
  P  P13  1  0.19  0.27  0.19  1.0
  P  P14  1  0.74  0.66  0.26  1.0
  P  P15  1  0.26  0.66  0.74  1.0
  P  P16  1  0.74  0.26  0.66  1.0
  P  P17  1  0.26  0.74  0.66  1.0
  P  P18  1  0.19  0.19  0.27  1.0
  P  P19  1  0.74  0.74  0.21  1.0
  P  P20  1  0.66  0.26  0.74  1.0
  P  P21  1  0.66  0.74  0.26  1.0
  P  P22  1  0.21  0.74  0.74  1.0
  P  P23  1  0.27  0.19  0.19  1.0
  P  P24  1  0.31  0.69  0.31  1.0
  P  P25  1  0.62  0.62  0.62  1.0
  P  P26  1  0.31  0.31  0.69  1.0
  P  P27  1  0.69  0.31  0.31  1.0
  P  P28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.27  0.22  0.27  1.0
  Br  Br1  1  0.66  0.15  0.66  1.0
  Br  Br2  1  0.34  0.71  0.66  1.0
  Br  Br3  1  0.66  0.71  0.34  1.0
  Br  Br4  1  0.34  0.66  0.71  1.0
  Br  Br5  1  0.66  0.34  0.71  1.0
  Br  Br6  1  0.66  0.66  0.15  1.0
  Br  Br7  1  0.27  0.27  0.22  1.0
  Br  Br8  1  0.71  0.66  0.34  1.0
  Br  Br9  1  0.71  0.34  0.66  1.0
  Br  Br10  1  0.22  0.27  0.27  1.0
  Br  Br11  1  0.15  0.66  0.66  1.0

data_P17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.78
_cell_length_b   16.78
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   P17Br12
_chemical_formula_sum   'P51 Br36'
_cell_volume   2505.97
_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
  P  P0  18  0.04  0.48  0.22  1.0
  P  P1  9  0.06  0.03  0.22  1.0
  P  P2  9  0.18  0.36  0.56  1.0
  P  P3  9  0.21  0.41  0.1  1.0
  P  P4  3  0.0  0.0  -0.0  1.0
  P  P5  3  0.0  0.0  0.62  1.0
  Br  Br6  18  0.09  0.24  0.57  1.0
  Br  Br7  9  0.02  0.03  0.25  1.0
  Br  Br8  9  0.17  0.34  0.49  1.0

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