data_HgPH6CBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   8.38
_cell_length_c   15.78
_cell_angle_alpha   89.99
_cell_angle_beta   88.1
_cell_angle_gamma   88.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPH6CBr3
_chemical_formula_sum   'Hg4 P4 H24 C4 Br12'
_cell_volume   1026.89
_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
  Hg  Hg12  1  0.96  0.41  0.44  1.0
  Hg  Hg13  1  0.71  0.92  0.42  1.0
  Hg  Hg14  1  0.03  0.66  0.26  1.0
  Hg  Hg15  1  0.57  0.87  0.57  1.0
  P  P20  1  0.46  0.3  0.16  1.0
  P  P21  1  0.79  0.28  0.29  1.0
  P  P22  1  0.03  0.33  0.06  1.0
  P  P23  1  0.46  0.2  0.22  1.0
  H  H24  1  0.6  0.01  0.06  1.0
  H  H25  1  0.02  0.92  0.89  1.0
  H  H26  1  0.41  0.24  0.28  1.0
  H  H27  1  0.37  0.35  0.38  1.0
  H  H28  1  0.78  0.66  0.11  1.0
  H  H29  1  0.45  0.15  0.04  1.0
  H  H30  1  0.34  0.91  0.07  1.0
  H  H31  1  0.6  0.86  0.8  1.0
  H  H32  1  0.06  0.15  0.2  1.0
  H  H33  1  0.39  0.36  0.96  1.0
  H  H34  1  0.41  0.55  0.17  1.0
  H  H35  1  0.91  0.14  0.13  1.0
  H  H36  1  0.11  0.21  0.83  1.0
  H  H37  1  0.56  0.24  0.24  1.0
  H  H38  1  0.01  0.42  0.85  1.0
  H  H39  1  0.52  0.47  0.72  1.0
  H  H40  1  0.63  0.34  0.23  1.0
  H  H41  1  0.56  0.21  0.73  1.0
  H  H42  1  0.68  0.05  0.12  1.0
  H  H43  1  0.72  0.1  0.72  1.0
  H  H44  1  0.64  0.26  0.19  1.0
  H  H45  1  0.09  0.39  0.64  1.0
  H  H46  1  0.22  0.16  0.89  1.0
  H  H47  1  0.27  0.13  0.65  1.0
  C  C16  1  0.08  0.09  0.43  1.0
  C  C17  1  0.52  0.02  0.68  1.0
  C  C18  1  0.46  0.3  0.32  1.0
  C  C19  1  0.22  0.16  0.45  1.0
  Br  Br0  1  0.79  0.8  0.58  1.0
  Br  Br1  1  0.72  0.74  0.19  1.0
  Br  Br2  1  0.79  0.71  0.97  1.0
  Br  Br3  1  0.69  0.69  0.67  1.0
  Br  Br4  1  0.71  0.62  0.69  1.0
  Br  Br5  1  0.7  0.89  0.04  1.0
  Br  Br6  1  0.1  0.5  0.68  1.0
  Br  Br7  1  0.93  0.13  0.04  1.0
  Br  Br8  1  0.85  0.52  0.93  1.0
  Br  Br9  1  0.53  0.91  0.69  1.0
  Br  Br10  1  0.98  0.83  0.54  1.0
  Br  Br11  1  0.19  0.51  0.1  1.0

data_HgPH6CBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.77
_cell_length_b   8.38
_cell_length_c   15.78
_cell_angle_alpha   89.99
_cell_angle_beta   88.1
_cell_angle_gamma   88.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPH6CBr3
_chemical_formula_sum   'Hg4 P4 H24 C4 Br12'
_cell_volume   1026.89
_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
  Hg  Hg0  1  0.03  0.66  0.26  1.0
  Hg  Hg1  1  0.57  0.87  0.57  1.0
  Hg  Hg2  1  0.71  0.92  0.42  1.0
  Hg  Hg3  1  0.96  0.41  0.44  1.0
  P  P4  1  0.03  0.33  0.06  1.0
  P  P5  1  0.46  0.3  0.16  1.0
  P  P6  1  0.46  0.2  0.22  1.0
  P  P7  1  0.79  0.28  0.29  1.0
  H  H8  1  0.01  0.42  0.85  1.0
  H  H9  1  0.02  0.92  0.89  1.0
  H  H10  1  0.06  0.15  0.2  1.0
  H  H11  1  0.09  0.39  0.64  1.0
  H  H12  1  0.11  0.21  0.83  1.0
  H  H13  1  0.22  0.16  0.89  1.0
  H  H14  1  0.27  0.13  0.65  1.0
  H  H15  1  0.34  0.91  0.07  1.0
  H  H16  1  0.37  0.35  0.38  1.0
  H  H17  1  0.39  0.36  0.96  1.0
  H  H18  1  0.41  0.24  0.28  1.0
  H  H19  1  0.41  0.55  0.17  1.0
  H  H20  1  0.45  0.15  0.04  1.0
  H  H21  1  0.52  0.47  0.72  1.0
  H  H22  1  0.56  0.21  0.73  1.0
  H  H23  1  0.56  0.24  0.24  1.0
  H  H24  1  0.6  0.01  0.06  1.0
  H  H25  1  0.6  0.86  0.8  1.0
  H  H26  1  0.63  0.34  0.23  1.0
  H  H27  1  0.64  0.26  0.19  1.0
  H  H28  1  0.68  0.05  0.12  1.0
  H  H29  1  0.72  0.1  0.72  1.0
  H  H30  1  0.78  0.66  0.11  1.0
  H  H31  1  0.91  0.14  0.13  1.0
  C  C32  1  0.08  0.09  0.43  1.0
  C  C33  1  0.22  0.16  0.45  1.0
  C  C34  1  0.46  0.3  0.32  1.0
  C  C35  1  0.52  0.02  0.68  1.0
  Br  Br36  1  0.1  0.5  0.68  1.0
  Br  Br37  1  0.19  0.51  0.1  1.0
  Br  Br38  1  0.53  0.91  0.69  1.0
  Br  Br39  1  0.69  0.69  0.67  1.0
  Br  Br40  1  0.7  0.89  0.04  1.0
  Br  Br41  1  0.71  0.62  0.69  1.0
  Br  Br42  1  0.72  0.74  0.19  1.0
  Br  Br43  1  0.79  0.71  0.97  1.0
  Br  Br44  1  0.79  0.8  0.58  1.0
  Br  Br45  1  0.85  0.52  0.93  1.0
  Br  Br46  1  0.93  0.13  0.04  1.0
  Br  Br47  1  0.98  0.83  0.54  1.0

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