data_[In4Sn2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6926]
_cell_length_b [10.1748]
_cell_length_c [6.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2SnBr8]
_chemical_formula_sum '[In4 Sn2 Br16]'
_cell_volume [958.8305]
_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  4  0.2035  0.0000  0.6576  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1023  0.1944  0.7648  1.0
  Br  Br3  4  0.1182  0.5000  0.2010  1.0
  Br  Br4  4  0.1919  0.0000  0.2836  1.0
]