data_[In4Sn4Br14]
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 [Cmmm]
_cell_length_a [9.6247]
_cell_length_b [11.0222]
_cell_length_c [7.4834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [In2Sn2Br7]
_chemical_formula_sum '[In4 Sn4 Br14]'
_cell_volume [793.8830]
_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  0.2383  0.5000  0.5000  1
  Sn  Sn1  4  0.0000  0.2616  0.0000  1
  Br  Br2  8  0.2500  0.2500  0.2602  1
  Br  Br3  4  0.0000  0.5000  0.2469  1
  Br  Br4  2  0.0000  0.0000  0.0000  1
]