data_H5BrNO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   7.11
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   113.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H5BrNO
_chemical_formula_sum   'H20 Br4 N4 O4'
_cell_volume   326.43
_cell_formula_units_Z   4
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
  H  H4  1  1.0  0.65  0.65  1.0
  H  H5  1  0.34  0.52  0.08  1.0
  H  H6  1  0.31  0.56  0.59  1.0
  H  H7  1  0.38  0.78  0.91  1.0
  H  H8  1  0.25  0.34  0.47  1.0
  H  H9  1  0.67  0.9  0.08  1.0
  H  H10  1  0.54  0.23  0.64  1.0
  H  H11  1  0.6  0.0  0.96  1.0
  H  H12  1  0.47  0.96  0.56  1.0
  H  H13  1  0.92  0.1  0.89  1.0
  H  H14  1  0.44  0.01  0.2  1.0
  H  H15  1  0.9  0.15  0.53  1.0
  H  H16  1  0.76  0.11  0.14  1.0
  H  H17  1  0.83  0.88  0.45  1.0
  H  H18  1  0.69  0.21  0.01  1.0
  H  H19  1  0.11  0.77  0.63  1.0
  H  H20  1  0.98  0.33  0.19  1.0
  H  H21  1  0.05  0.55  0.5  1.0
  H  H22  1  0.02  0.59  0.02  1.0
  H  H23  1  0.36  0.46  0.44  1.0
  Br  Br0  1  0.79  0.41  0.7  1.0
  Br  Br1  1  0.13  0.86  0.84  1.0
  Br  Br2  1  0.23  0.25  0.25  1.0
  Br  Br3  1  0.58  0.7  0.39  1.0
  N  N24  1  0.2  0.96  0.59  1.0
  N  N25  1  0.72  0.41  0.96  1.0
  N  N26  1  0.64  0.7  0.13  1.0
  N  N27  1  0.17  0.15  0.51  1.0
  O  O28  1  0.36  0.94  0.81  1.0
  O  O29  1  0.56  0.39  0.74  1.0
  O  O30  1  0.8  0.72  0.35  1.0
  O  O31  1  0.01  0.17  0.29  1.0

data_H5BrNO
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.47
_cell_length_b   7.11
_cell_length_c   7.75
_cell_angle_alpha   90.0
_cell_angle_beta   113.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H5BrNO
_chemical_formula_sum   'H20 Br4 N4 O4'
_cell_volume   326.43
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  H  H0  2  0.07  0.29  0.42  1.0
  H  H1  2  0.13  0.5  0.54  1.0
  H  H2  2  0.16  0.46  0.03  1.0
  H  H3  2  0.18  0.4  0.39  1.0
  H  H4  2  0.2  0.73  0.86  1.0
  H  H5  2  0.26  0.96  0.15  1.0
  H  H6  2  0.29  0.91  0.52  1.0
  H  H7  2  0.35  0.17  0.59  1.0
  H  H8  2  0.42  0.95  0.91  1.0
  H  H9  2  0.49  0.84  0.03  1.0
  Br  Br10  2  0.05  0.2  0.2  1.0
  Br  Br11  2  0.39  0.64  0.34  1.0
  N  N12  2  0.01  0.91  0.54  1.0
  N  N13  2  0.46  0.65  0.09  1.0
  O  O14  2  0.18  0.89  0.76  1.0
  O  O15  2  0.38  0.33  0.69  1.0

H H H H H H H H H H H H H H H H H H H H Br Br Br Br N N N N O O O O
H H H H H H H H H H H H H H H H H H H H Br Br Br Br N N N N O O O O 0 15 + o o 0 17 + o o 1 18 o o o 1 26 o o o 1 3 o o - 2 17 o o o 2 4 o o o 2 19 o o o 3 28 o o o 3 21 o o o 3 10 o + + 4 19 o o o 4 22 o o o 4 27 o o o 5 7 o + - 5 10 o + o 5 26 o o o 6 29 o o o 6 8 o - o 6 9 o o o 7 9 o o o 7 10 o o + 7 28 o - o 8 28 o o o 8 24 o o o 8 27 o + o 8 10 o + o 9 20 o o o 9 11 o o o 9 14 o o + 9 12 o o + 9 25 o o o 9 21 + - o 9 16 o o + 10 22 o o o 10 26 o - o 10 23 o - o 10 13 o - o 10 12 o o o 11 13 o - o 11 24 + - o 11 31 + o o 11 27 + o o 12 14 o o o 12 31 + o o 13 30 o o o 14 25 o o - 15 17 o o o 15 21 o o o 15 24 o o o 16 22 + o o 16 31 + o o 16 18 + o o 18 25 - o - 20 29 o o o 21 28 o o o 22 31 o o o 23 30 o o o 24 27 o + o 24 28 o o o 25 29 o o o 26 30 o o o 27 31 o o o 