data_In5S5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   9.24
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In5S5Br
_chemical_formula_sum   'In10 S10 Br2'
_cell_volume   559.81
_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
  In  In0  1  0.0  0.2  0.1  1.0
  In  In1  1  0.0  0.04  0.67  1.0
  In  In2  1  0.0  0.6  0.96  1.0
  In  In3  1  0.0  0.64  0.39  1.0
  In  In4  1  0.0  0.71  0.57  1.0
  In  In5  1  0.0  0.53  0.14  1.0
  In  In6  1  0.0  0.43  0.87  1.0
  In  In7  1  0.0  0.81  0.44  1.0
  In  In8  1  0.0  0.95  0.66  1.0
  In  In9  1  0.0  0.29  0.23  1.0
  S  S10  1  0.0  0.48  0.47  1.0
  S  S11  1  0.0  0.76  0.04  1.0
  S  S12  1  0.0  0.02  0.02  1.0
  S  S13  1  0.0  0.22  0.45  1.0
  S  S14  1  0.0  0.12  0.53  1.0
  S  S15  1  0.0  0.12  0.96  1.0
  S  S16  1  0.0  0.55  0.87  1.0
  S  S17  1  0.0  0.69  0.44  1.0
  S  S18  1  0.0  0.27  0.8  1.0
  S  S19  1  0.0  0.97  0.37  1.0
  Br  Br20  1  0.0  0.72  0.94  1.0
  Br  Br21  1  0.0  0.52  0.51  1.0

data_In5S5Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   9.24
_cell_length_b   4.0
_cell_length_c   15.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   In5S5Br
_chemical_formula_sum   'In10 S10 Br2'
_cell_volume   559.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  In  In0  1  0.04  0.0  0.67  1.0
  In  In1  1  0.2  0.0  0.1  1.0
  In  In2  1  0.29  0.0  0.23  1.0
  In  In3  1  0.43  0.0  0.87  1.0
  In  In4  1  0.53  0.0  0.14  1.0
  In  In5  1  0.6  0.0  0.96  1.0
  In  In6  1  0.64  0.0  0.39  1.0
  In  In7  1  0.71  0.0  0.57  1.0
  In  In8  1  0.81  0.0  0.44  1.0
  In  In9  1  0.95  0.0  0.66  1.0
  S  S10  1  0.02  0.0  0.02  1.0
  S  S11  1  0.12  0.0  0.96  1.0
  S  S12  1  0.12  0.0  0.53  1.0
  S  S13  1  0.22  0.0  0.45  1.0
  S  S14  1  0.27  0.0  0.8  1.0
  S  S15  1  0.48  0.0  0.47  1.0
  S  S16  1  0.55  0.0  0.87  1.0
  S  S17  1  0.69  0.0  0.44  1.0
  S  S18  1  0.76  0.0  0.04  1.0
  S  S19  1  0.97  0.0  0.37  1.0
  Br  Br20  1  0.52  0.0  0.51  1.0
  Br  Br21  1  0.72  0.0  0.94  1.0

In In In In In In In In In In S S S S S S S S S S Br Br