data_CdPH6CBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   8.21
_cell_length_c   16.0
_cell_angle_alpha   90.1
_cell_angle_beta   90.88
_cell_angle_gamma   90.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPH6CBr3
_chemical_formula_sum   'Cd4 P4 H24 C4 Br12'
_cell_volume   915.83
_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
  Cd  Cd12  1  0.73  0.09  0.98  1.0
  Cd  Cd13  1  0.07  0.16  0.97  1.0
  Cd  Cd14  1  0.24  0.08  0.0  1.0
  Cd  Cd15  1  0.57  0.16  0.95  1.0
  P  P20  1  0.69  0.18  0.47  1.0
  P  P21  1  0.82  0.08  0.5  1.0
  P  P22  1  0.36  0.27  0.92  1.0
  P  P23  1  0.77  0.19  0.86  1.0
  H  H24  1  0.47  0.07  0.54  1.0
  H  H25  1  0.94  0.14  0.72  1.0
  H  H26  1  0.49  0.26  0.52  1.0
  H  H27  1  0.96  0.3  0.05  1.0
  H  H28  1  0.67  0.17  0.76  1.0
  H  H29  1  0.99  0.04  0.02  1.0
  H  H30  1  0.61  0.91  0.72  1.0
  H  H31  1  0.15  0.01  0.2  1.0
  H  H32  1  0.63  0.11  0.67  1.0
  H  H33  1  0.38  0.23  0.8  1.0
  H  H34  1  0.23  0.1  0.42  1.0
  H  H35  1  0.4  0.98  0.73  1.0
  H  H36  1  0.43  0.96  0.21  1.0
  H  H37  1  0.92  0.07  0.81  1.0
  H  H38  1  0.46  0.18  0.05  1.0
  H  H39  1  0.76  0.43  0.38  1.0
  H  H40  1  0.74  0.38  0.67  1.0
  H  H41  1  0.91  0.17  0.16  1.0
  H  H42  1  0.71  0.87  0.06  1.0
  H  H43  1  0.19  0.93  0.09  1.0
  H  H44  1  0.5  0.06  0.84  1.0
  H  H45  1  0.98  0.32  0.56  1.0
  H  H46  1  0.03  0.37  0.25  1.0
  H  H47  1  0.17  0.07  0.25  1.0
  C  C16  1  0.92  0.16  0.24  1.0
  C  C17  1  0.25  0.02  0.18  1.0
  C  C18  1  0.01  0.1  0.66  1.0
  C  C19  1  0.94  0.98  0.63  1.0
  Br  Br0  1  0.48  0.99  0.87  1.0
  Br  Br1  1  0.32  0.26  0.18  1.0
  Br  Br2  1  0.01  0.17  0.18  1.0
  Br  Br3  1  0.81  0.07  0.87  1.0
  Br  Br4  1  0.97  0.09  0.79  1.0
  Br  Br5  1  0.82  0.15  0.24  1.0
  Br  Br6  1  0.49  0.07  0.26  1.0
  Br  Br7  1  0.35  0.15  0.77  1.0
  Br  Br8  1  0.49  0.16  0.88  1.0
  Br  Br9  1  0.32  0.03  0.19  1.0
  Br  Br10  1  0.0  0.97  0.2  1.0
  Br  Br11  1  0.81  0.22  0.89  1.0

data_CdPH6CBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.98
_cell_length_b   8.21
_cell_length_c   16.0
_cell_angle_alpha   90.1
_cell_angle_beta   90.88
_cell_angle_gamma   90.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPH6CBr3
_chemical_formula_sum   'Cd4 P4 H24 C4 Br12'
_cell_volume   915.83
_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
  Cd  Cd0  1  0.07  0.16  0.97  1.0
  Cd  Cd1  1  0.24  0.08  0.0  1.0
  Cd  Cd2  1  0.57  0.16  0.95  1.0
  Cd  Cd3  1  0.73  0.09  0.98  1.0
  P  P4  1  0.36  0.27  0.92  1.0
  P  P5  1  0.69  0.18  0.47  1.0
  P  P6  1  0.77  0.19  0.86  1.0
  P  P7  1  0.82  0.08  0.5  1.0
  H  H8  1  0.03  0.37  0.25  1.0
  H  H9  1  0.15  0.01  0.2  1.0
  H  H10  1  0.17  0.07  0.25  1.0
  H  H11  1  0.19  0.93  0.09  1.0
  H  H12  1  0.23  0.1  0.42  1.0
  H  H13  1  0.38  0.23  0.8  1.0
  H  H14  1  0.4  0.98  0.73  1.0
  H  H15  1  0.43  0.96  0.21  1.0
  H  H16  1  0.46  0.18  0.05  1.0
  H  H17  1  0.47  0.07  0.54  1.0
  H  H18  1  0.49  0.26  0.52  1.0
  H  H19  1  0.5  0.06  0.84  1.0
  H  H20  1  0.61  0.91  0.72  1.0
  H  H21  1  0.63  0.11  0.67  1.0
  H  H22  1  0.67  0.17  0.76  1.0
  H  H23  1  0.71  0.87  0.06  1.0
  H  H24  1  0.74  0.38  0.67  1.0
  H  H25  1  0.76  0.43  0.38  1.0
  H  H26  1  0.91  0.17  0.16  1.0
  H  H27  1  0.92  0.07  0.81  1.0
  H  H28  1  0.94  0.14  0.72  1.0
  H  H29  1  0.96  0.3  0.05  1.0
  H  H30  1  0.98  0.32  0.56  1.0
  H  H31  1  0.99  0.04  0.02  1.0
  C  C32  1  0.01  0.1  0.66  1.0
  C  C33  1  0.25  0.02  0.18  1.0
  C  C34  1  0.92  0.16  0.24  1.0
  C  C35  1  0.94  0.98  0.63  1.0
  Br  Br36  1  0.0  0.97  0.2  1.0
  Br  Br37  1  0.01  0.17  0.18  1.0
  Br  Br38  1  0.32  0.26  0.18  1.0
  Br  Br39  1  0.32  0.03  0.19  1.0
  Br  Br40  1  0.35  0.15  0.77  1.0
  Br  Br41  1  0.48  0.99  0.87  1.0
  Br  Br42  1  0.49  0.16  0.88  1.0
  Br  Br43  1  0.49  0.07  0.26  1.0
  Br  Br44  1  0.81  0.22  0.89  1.0
  Br  Br45  1  0.81  0.07  0.87  1.0
  Br  Br46  1  0.82  0.15  0.24  1.0
  Br  Br47  1  0.97  0.09  0.79  1.0

Cd Cd Cd Cd P P P P 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 Br Br Br Br Br Br Br Br Br Br Br Br