data_[In12Sn4Br24]
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 [Cmc2_1]
_cell_length_a [12.6141]
_cell_length_b [15.7536]
_cell_length_c [7.8391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [In3SnBr6]
_chemical_formula_sum '[In12 Sn4 Br24]'
_cell_volume [1557.7737]
_cell_formula_units_Z [4]
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  8  0.1760  0.1237  0.5373  1.0
  In  In1  4  0.0000  0.4490  0.4623  1.0
  Sn  Sn2  4  0.0000  0.1562  0.0549  1.0
  Br  Br3  8  0.1607  0.4906  0.7226  1.0
  Br  Br4  8  0.1621  0.2344  0.8873  1.0
  Br  Br5  4  0.0000  0.0237  0.8077  1.0
  Br  Br6  4  0.0000  0.2762  0.3953  1.0
]