data_InSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   5.94
_cell_angle_alpha   104.1
_cell_angle_beta   104.1
_cell_angle_gamma   34.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSnBr2
_chemical_formula_sum   'In1 Sn1 Br2'
_cell_volume   124.06
_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  In2  1  0.64  0.0  0.38  1.0
  Sn  Sn3  1  0.24  0.0  0.89  1.0
  Br  Br0  1  0.05  0.0  0.3  1.0
  Br  Br1  1  0.61  0.0  0.04  1.0

data_InSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   5.94
_cell_length_c   6.21
_cell_angle_alpha   104.1
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSnBr2
_chemical_formula_sum   'In1 Sn1 Br2'
_cell_volume   124.06
_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  0.0  0.38  0.64  1.0
  Sn  Sn1  1  0.0  0.89  0.24  1.0
  Br  Br2  1  0.0  0.04  0.61  1.0
  Br  Br3  1  0.0  0.3  0.05  1.0

In Sn Br Br
In Sn Br Br 0 3 o o o 0 2 + o o 1 3 o o + 1 2 o o + 1 2 o o o 2 3 - o o 