data_InSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   5.39
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSn2Br
_chemical_formula_sum   'In1 Sn2 Br1'
_cell_volume   119.42
_cell_formula_units_Z   1
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  In1  1  0.81  0.7  0.9  1.0
  Sn  Sn2  1  0.0  0.0  0.69  1.0
  Sn  Sn3  1  0.81  0.7  0.83  1.0
  Br  Br0  1  0.0  0.0  0.76  1.0

data_InSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.39
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSn2Br
_chemical_formula_sum   'In1 Sn2 Br1'
_cell_volume   119.42
_cell_formula_units_Z   1
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  0.81  0.7  0.9  1.0
  Sn  Sn1  1  0.0  0.0  0.69  1.0
  Sn  Sn2  1  0.81  0.7  0.83  1.0
  Br  Br3  1  0.0  0.0  0.76  1.0

In Sn Sn Br
In Sn Sn Br 0 2 o o o 1 3 o o o 
InSn2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one InSn2Br cluster. In(1) is bonded in a single-bond geometry to one Sn(2) atom. The In(1)-Sn(2) bond length is 0.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Br(1) atom. The Sn(1)-Br(1) bond length is 0.41 Å. In the second Sn site, Sn(2) is bonded in a distorted water-like geometry to one In(1) and one Br(1) atom. The Sn(2)-Br(1) bond length is 1.83 Å. Br(1) is bonded in a single-bond geometry to one Sn(1) and one Sn(2) atom.