data_InSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   5.69
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSnBr2
_chemical_formula_sum   'In1 Sn1 Br2'
_cell_volume   131.48
_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  0.0  0.0  0.46  1.0
  Sn  Sn3  1  0.79  0.85  0.74  1.0
  Br  Br0  1  0.0  0.0  0.78  1.0
  Br  Br1  1  0.79  0.85  0.11  1.0

data_InSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.69
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSnBr2
_chemical_formula_sum   'In1 Sn1 Br2'
_cell_volume   131.48
_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  0.0  0.46  1.0
  Sn  Sn1  1  0.79  0.85  0.74  1.0
  Br  Br2  1  0.0  0.0  0.78  1.0
  Br  Br3  1  0.79  0.85  0.11  1.0

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