data_ZnH5CSBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   8.16
_cell_length_c   15.62
_cell_angle_alpha   88.94
_cell_angle_beta   84.83
_cell_angle_gamma   86.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH5CSBr3
_chemical_formula_sum   'Zn4 H20 C4 S4 Br12'
_cell_volume   928.4
_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
  Zn  Zn12  1  0.3  0.75  0.87  1.0
  Zn  Zn13  1  0.78  0.65  0.17  1.0
  Zn  Zn14  1  0.64  0.15  0.78  1.0
  Zn  Zn15  1  0.06  0.73  0.6  1.0
  H  H24  1  0.37  0.05  0.18  1.0
  H  H25  1  0.15  0.88  0.14  1.0
  H  H26  1  0.78  0.58  0.33  1.0
  H  H27  1  0.32  0.9  0.43  1.0
  H  H28  1  0.11  0.68  0.49  1.0
  H  H29  1  0.73  0.27  0.01  1.0
  H  H30  1  0.32  0.39  0.78  1.0
  H  H31  1  0.94  0.84  0.13  1.0
  H  H32  1  0.31  0.23  0.37  1.0
  H  H33  1  0.09  0.78  0.71  1.0
  H  H34  1  0.56  0.96  0.1  1.0
  H  H35  1  0.79  0.56  0.82  1.0
  H  H36  1  0.58  0.43  0.81  1.0
  H  H37  1  0.45  0.77  0.3  1.0
  H  H38  1  0.43  0.44  0.48  1.0
  H  H39  1  0.08  0.8  0.16  1.0
  H  H40  1  0.58  0.81  0.1  1.0
  H  H41  1  0.59  0.77  0.41  1.0
  H  H42  1  0.25  0.01  0.64  1.0
  H  H43  1  0.09  0.73  0.35  1.0
  C  C16  1  0.99  0.01  0.83  1.0
  C  C17  1  0.4  0.32  0.94  1.0
  C  C18  1  0.65  0.03  0.24  1.0
  C  C19  1  0.64  0.78  0.38  1.0
  S  S20  1  0.41  0.04  0.19  1.0
  S  S21  1  0.77  0.21  0.47  1.0
  S  S22  1  0.66  0.46  0.0  1.0
  S  S23  1  0.75  0.18  0.15  1.0
  Br  Br0  1  0.9  0.5  0.15  1.0
  Br  Br1  1  0.67  0.78  0.4  1.0
  Br  Br2  1  0.61  0.71  0.4  1.0
  Br  Br3  1  0.93  0.72  0.18  1.0
  Br  Br4  1  0.93  0.75  0.7  1.0
  Br  Br5  1  0.75  0.02  0.78  1.0
  Br  Br6  1  0.78  0.72  0.77  1.0
  Br  Br7  1  0.72  0.38  0.4  1.0
  Br  Br8  1  0.56  0.24  0.94  1.0
  Br  Br9  1  0.92  0.73  0.28  1.0
  Br  Br10  1  0.11  0.41  0.55  1.0
  Br  Br11  1  0.39  0.46  0.87  1.0

data_ZnH5CSBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.34
_cell_length_b   8.16
_cell_length_c   15.62
_cell_angle_alpha   88.94
_cell_angle_beta   84.83
_cell_angle_gamma   86.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnH5CSBr3
_chemical_formula_sum   'Zn4 H20 C4 S4 Br12'
_cell_volume   928.4
_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
  Zn  Zn0  1  0.06  0.73  0.6  1.0
  Zn  Zn1  1  0.3  0.75  0.87  1.0
  Zn  Zn2  1  0.64  0.15  0.78  1.0
  Zn  Zn3  1  0.78  0.65  0.17  1.0
  H  H4  1  0.08  0.8  0.16  1.0
  H  H5  1  0.09  0.78  0.71  1.0
  H  H6  1  0.09  0.73  0.35  1.0
  H  H7  1  0.11  0.68  0.49  1.0
  H  H8  1  0.15  0.88  0.14  1.0
  H  H9  1  0.25  0.01  0.64  1.0
  H  H10  1  0.31  0.23  0.37  1.0
  H  H11  1  0.32  0.9  0.43  1.0
  H  H12  1  0.32  0.39  0.78  1.0
  H  H13  1  0.37  0.05  0.18  1.0
  H  H14  1  0.43  0.44  0.48  1.0
  H  H15  1  0.45  0.77  0.3  1.0
  H  H16  1  0.56  0.96  0.1  1.0
  H  H17  1  0.58  0.43  0.81  1.0
  H  H18  1  0.58  0.81  0.1  1.0
  H  H19  1  0.59  0.77  0.41  1.0
  H  H20  1  0.73  0.27  0.01  1.0
  H  H21  1  0.78  0.58  0.33  1.0
  H  H22  1  0.79  0.56  0.82  1.0
  H  H23  1  0.94  0.84  0.13  1.0
  C  C24  1  0.4  0.32  0.94  1.0
  C  C25  1  0.64  0.78  0.38  1.0
  C  C26  1  0.65  0.03  0.24  1.0
  C  C27  1  0.99  0.01  0.83  1.0
  S  S28  1  0.41  0.04  0.19  1.0
  S  S29  1  0.66  0.46  0.0  1.0
  S  S30  1  0.75  0.18  0.15  1.0
  S  S31  1  0.77  0.21  0.47  1.0
  Br  Br32  1  0.11  0.41  0.55  1.0
  Br  Br33  1  0.39  0.46  0.87  1.0
  Br  Br34  1  0.56  0.24  0.94  1.0
  Br  Br35  1  0.61  0.71  0.4  1.0
  Br  Br36  1  0.67  0.78  0.4  1.0
  Br  Br37  1  0.72  0.38  0.4  1.0
  Br  Br38  1  0.75  0.02  0.78  1.0
  Br  Br39  1  0.78  0.72  0.77  1.0
  Br  Br40  1  0.9  0.5  0.15  1.0
  Br  Br41  1  0.92  0.73  0.28  1.0
  Br  Br42  1  0.93  0.72  0.18  1.0
  Br  Br43  1  0.93  0.75  0.7  1.0

Zn Zn Zn Zn H H H H H H H H H H H H H H H H H H H H C C C C S S S S Br Br Br Br Br Br Br Br Br Br Br Br