data_[In2Sn2Br6]
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 [P2_1/m]
_cell_length_a [8.4039]
_cell_length_b [4.3719]
_cell_length_c [10.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InSnBr3]
_chemical_formula_sum '[In2 Sn2 Br6]'
_cell_volume [382.4405]
_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  2  0.2630  0.2500  0.8353  1.0
  Sn  Sn1  2  0.3186  0.7500  0.3252  1.0
  Br  Br2  2  0.0707  0.2500  0.2854  1.0
  Br  Br3  2  0.3225  0.7500  0.0623  1.0
  Br  Br4  2  0.4101  0.7500  0.6378  1.0
]