data_SnH3SBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   10.54
_cell_length_c   16.86
_cell_angle_alpha   89.87
_cell_angle_beta   89.88
_cell_angle_gamma   89.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnH3SBr3
_chemical_formula_sum   'Sn4 H12 S4 Br12'
_cell_volume   807.47
_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
  Sn  Sn0  1  0.12  0.92  0.23  1.0
  Sn  Sn1  1  0.54  0.85  0.21  1.0
  Sn  Sn2  1  0.15  0.59  0.99  1.0
  Sn  Sn3  1  0.44  0.12  0.55  1.0
  H  H20  1  0.42  0.09  0.36  1.0
  H  H21  1  0.42  0.06  0.04  1.0
  H  H22  1  0.45  0.06  0.04  1.0
  H  H23  1  0.49  0.83  0.41  1.0
  H  H24  1  0.42  0.69  0.2  1.0
  H  H25  1  0.44  0.67  0.15  1.0
  H  H26  1  0.19  0.34  0.2  1.0
  H  H27  1  0.17  0.92  0.23  1.0
  H  H28  1  0.19  0.91  0.21  1.0
  H  H29  1  0.18  0.49  0.32  1.0
  H  H30  1  0.16  0.04  0.98  1.0
  H  H31  1  0.19  0.04  0.97  1.0
  S  S16  1  0.43  0.94  0.56  1.0
  S  S17  1  0.43  0.52  0.58  1.0
  S  S18  1  0.18  0.91  0.49  1.0
  S  S19  1  0.16  0.44  0.62  1.0
  Br  Br4  1  0.4  0.23  0.5  1.0
  Br  Br5  1  0.01  0.54  0.37  1.0
  Br  Br6  1  0.45  0.96  0.97  1.0
  Br  Br7  1  0.18  0.88  0.62  1.0
  Br  Br8  1  0.06  0.51  0.32  1.0
  Br  Br9  1  0.4  0.42  0.11  1.0
  Br  Br10  1  0.18  0.3  0.52  1.0
  Br  Br11  1  0.45  0.48  0.99  1.0
  Br  Br12  1  0.15  0.78  0.92  1.0
  Br  Br13  1  0.48  0.34  0.69  1.0
  Br  Br14  1  0.15  0.37  0.23  1.0
  Br  Br15  1  0.45  0.32  0.28  1.0

data_SnH3SBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   10.54
_cell_length_c   16.86
_cell_angle_alpha   89.87
_cell_angle_beta   89.88
_cell_angle_gamma   89.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnH3SBr3
_chemical_formula_sum   'Sn4 H12 S4 Br12'
_cell_volume   807.47
_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
  Sn  Sn0  1  0.12  0.92  0.23  1.0
  Sn  Sn1  1  0.15  0.59  0.99  1.0
  Sn  Sn2  1  0.44  0.12  0.55  1.0
  Sn  Sn3  1  0.54  0.85  0.21  1.0
  H  H4  1  0.16  0.04  0.98  1.0
  H  H5  1  0.17  0.92  0.23  1.0
  H  H6  1  0.18  0.49  0.32  1.0
  H  H7  1  0.19  0.91  0.21  1.0
  H  H8  1  0.19  0.34  0.2  1.0
  H  H9  1  0.19  0.04  0.97  1.0
  H  H10  1  0.42  0.09  0.36  1.0
  H  H11  1  0.42  0.69  0.2  1.0
  H  H12  1  0.42  0.06  0.04  1.0
  H  H13  1  0.44  0.67  0.15  1.0
  H  H14  1  0.45  0.06  0.04  1.0
  H  H15  1  0.49  0.83  0.41  1.0
  S  S16  1  0.16  0.44  0.62  1.0
  S  S17  1  0.18  0.91  0.49  1.0
  S  S18  1  0.43  0.52  0.58  1.0
  S  S19  1  0.43  0.94  0.56  1.0
  Br  Br20  1  0.01  0.54  0.37  1.0
  Br  Br21  1  0.06  0.51  0.32  1.0
  Br  Br22  1  0.15  0.37  0.23  1.0
  Br  Br23  1  0.15  0.78  0.92  1.0
  Br  Br24  1  0.18  0.3  0.52  1.0
  Br  Br25  1  0.18  0.88  0.62  1.0
  Br  Br26  1  0.4  0.42  0.11  1.0
  Br  Br27  1  0.4  0.23  0.5  1.0
  Br  Br28  1  0.45  0.32  0.28  1.0
  Br  Br29  1  0.45  0.96  0.97  1.0
  Br  Br30  1  0.45  0.48  0.99  1.0
  Br  Br31  1  0.48  0.34  0.69  1.0

Sn Sn Sn Sn H H H H H H H H H H H H S S S S Br Br Br Br Br Br Br Br Br Br Br Br