data_H7C2N2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   9.67
_cell_angle_alpha   106.54
_cell_angle_beta   106.54
_cell_angle_gamma   80.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H7C2N2Cl
_chemical_formula_sum   'H28 C8 N8 Cl4'
_cell_volume   527.58
_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  H16  1  0.45  0.59  0.81  1.0
  H  H17  1  0.78  0.41  0.17  1.0
  H  H18  1  0.99  0.59  0.66  1.0
  H  H19  1  0.24  0.41  0.32  1.0
  H  H20  1  0.29  0.83  0.33  1.0
  H  H21  1  0.94  0.17  0.65  1.0
  H  H22  1  0.14  0.83  0.14  1.0
  H  H23  1  0.09  0.17  0.84  1.0
  H  H24  1  0.01  0.27  0.09  1.0
  H  H25  1  0.22  0.73  0.89  1.0
  H  H26  1  0.42  0.27  0.38  1.0
  H  H27  1  0.81  0.73  0.6  1.0
  H  H28  1  0.3  0.69  0.19  1.0
  H  H29  1  0.93  0.31  0.79  1.0
  H  H30  1  0.73  0.69  0.3  1.0
  H  H31  1  0.5  0.31  0.69  1.0
  H  H32  1  0.66  0.62  0.71  1.0
  H  H33  1  0.57  0.38  0.27  1.0
  H  H34  1  0.37  0.62  0.78  1.0
  H  H35  1  0.86  0.38  0.2  1.0
  H  H36  1  0.46  0.07  0.67  1.0
  H  H37  1  0.77  0.93  0.31  1.0
  H  H38  1  0.57  0.07  0.82  1.0
  H  H39  1  0.66  0.93  0.16  1.0
  H  H40  1  0.46  0.29  0.13  1.0
  H  H41  1  0.77  0.71  0.85  1.0
  H  H42  1  0.57  0.29  0.36  1.0
  H  H43  1  0.66  0.71  0.62  1.0
  C  C0  1  0.18  0.65  0.72  1.0
  C  C1  1  0.05  0.35  0.26  1.0
  C  C2  1  0.25  0.65  0.75  1.0
  C  C3  1  0.98  0.35  0.23  1.0
  C  C4  1  0.89  0.98  0.29  1.0
  C  C5  1  0.34  0.02  0.69  1.0
  C  C6  1  0.14  0.98  0.2  1.0
  C  C7  1  0.09  0.02  0.78  1.0
  N  N8  1  0.87  0.38  0.69  1.0
  N  N9  1  0.36  0.62  0.29  1.0
  N  N10  1  0.16  0.38  0.8  1.0
  N  N11  1  0.07  0.62  0.18  1.0
  N  N12  1  0.65  0.85  0.65  1.0
  N  N13  1  0.58  0.15  0.33  1.0
  N  N14  1  0.38  0.85  0.84  1.0
  N  N15  1  0.85  0.15  0.14  1.0
  Cl  Cl44  1  0.32  0.91  0.79  1.0
  Cl  Cl45  1  0.91  0.09  0.19  1.0
  Cl  Cl46  1  0.11  0.91  0.68  1.0
  Cl  Cl47  1  0.12  0.09  0.3  1.0

data_H7C2N2Cl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   9.67
_cell_angle_alpha   73.46
_cell_angle_beta   73.46
_cell_angle_gamma   80.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   H7C2N2Cl
_chemical_formula_sum   'H28 C8 N8 Cl4'
_cell_volume   527.58
_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  0.04  0.71  0.87  1.0
  H  H1  2  0.04  0.62  0.78  1.0
  H  H2  2  0.05  0.93  0.33  1.0
  H  H3  2  0.11  0.69  0.19  1.0
  H  H4  2  0.15  0.93  0.18  1.0
  H  H5  2  0.16  0.71  0.64  1.0
  H  H6  2  0.17  0.41  0.32  1.0
  H  H7  2  0.19  0.73  0.89  1.0
  H  H8  2  0.25  0.38  0.29  1.0
  H  H9  2  0.31  0.31  0.7  1.0
  H  H10  2  0.33  0.17  0.84  1.0
  H  H11  2  0.37  0.59  0.83  1.0
  H  H12  2  0.39  0.27  0.4  1.0
  H  H13  2  0.47  0.17  0.65  1.0
  C  C14  2  0.27  0.98  0.2  1.0
  C  C15  2  0.37  0.35  0.26  1.0
  C  C16  2  0.43  0.35  0.23  1.0
  C  C17  2  0.47  0.02  0.71  1.0
  N  N18  2  0.03  0.85  0.84  1.0
  N  N19  2  0.24  0.15  0.35  1.0
  N  N20  2  0.26  0.38  0.8  1.0
  N  N21  2  0.46  0.62  0.31  1.0
  Cl  Cl22  2  0.3  0.09  0.3  1.0
  Cl  Cl23  2  0.5  0.91  0.81  1.0

H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C N N N N N N N N Cl Cl Cl Cl
H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C N N N N N N N N Cl Cl Cl Cl 0 18 o o o 0 15 o o o 1 19 o o o 1 14 o o o 2 11 o o o 2 28 + o o 2 38 + o o 3 29 o o o 3 10 o o o 3 39 o o o 4 12 o o o 4 37 o o o 5 36 o o o 5 13 o o o 6 34 o o o 6 39 o o o 7 35 o o o 7 38 o o o 8 31 - o o 8 29 o o o 9 28 o o o 9 30 o o o 10 26 o o o 11 27 o o o 12 37 o o o 12 39 o o o 13 36 o o o 13 38 + o o 14 21 o o o 15 20 o o o 16 27 o o o 16 25 o o o 17 24 o o o 17 26 o o o 20 33 o o o 20 22 o o o 21 32 o o o 21 23 o o o 26 41 o o o 27 40 o o o 28 30 o o o 29 31 - o o 34 47 o + o 35 46 o - o 36 38 + o o 37 39 o o o 42 44 o o o 43 45 o o o 