data_SnH3SBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   8.06
_cell_length_c   8.59
_cell_angle_alpha   89.92
_cell_angle_beta   89.47
_cell_angle_gamma   89.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnH3SBr3
_chemical_formula_sum   'Sn2 H6 S2 Br6'
_cell_volume   417.96
_cell_formula_units_Z   2
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  0.93  0.08  0.45  1.0
  Sn  Sn1  1  0.99  0.11  0.47  1.0
  H  H10  1  0.84  0.84  0.1  1.0
  H  H11  1  0.59  0.1  0.7  1.0
  H  H12  1  0.92  0.42  0.55  1.0
  H  H13  1  0.85  0.4  0.57  1.0
  H  H14  1  0.29  0.14  0.73  1.0
  H  H15  1  0.39  0.86  0.86  1.0
  S  S8  1  0.46  0.69  0.31  1.0
  S  S9  1  0.3  0.69  0.86  1.0
  Br  Br2  1  0.73  0.09  0.62  1.0
  Br  Br3  1  0.75  0.11  0.27  1.0
  Br  Br4  1  0.97  0.53  0.9  1.0
  Br  Br5  1  0.71  0.9  0.77  1.0
  Br  Br6  1  0.96  0.52  0.99  1.0
  Br  Br7  1  0.02  0.89  0.61  1.0

data_SnH3SBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   8.06
_cell_length_c   8.59
_cell_angle_alpha   89.92
_cell_angle_beta   89.47
_cell_angle_gamma   89.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnH3SBr3
_chemical_formula_sum   'Sn2 H6 S2 Br6'
_cell_volume   417.96
_cell_formula_units_Z   2
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  0.93  0.08  0.45  1.0
  Sn  Sn1  1  0.99  0.11  0.47  1.0
  H  H2  1  0.29  0.14  0.73  1.0
  H  H3  1  0.39  0.86  0.86  1.0
  H  H4  1  0.59  0.1  0.7  1.0
  H  H5  1  0.84  0.84  0.1  1.0
  H  H6  1  0.85  0.4  0.57  1.0
  H  H7  1  0.92  0.42  0.55  1.0
  S  S8  1  0.3  0.69  0.86  1.0
  S  S9  1  0.46  0.69  0.31  1.0
  Br  Br10  1  0.02  0.89  0.61  1.0
  Br  Br11  1  0.71  0.9  0.77  1.0
  Br  Br12  1  0.73  0.09  0.62  1.0
  Br  Br13  1  0.75  0.11  0.27  1.0
  Br  Br14  1  0.96  0.52  0.99  1.0
  Br  Br15  1  0.97  0.53  0.9  1.0

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