data_[Cs6Sn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4538]
_cell_length_b [8.9414]
_cell_length_c [14.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3SnBr6]
_chemical_formula_sum '[Cs6 Sn2 Br12]'
_cell_volume [915.4686]
_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
[
  Cs  Cs0  4  0.2244  0.5715  0.2500  1
  Cs  Cs1  2  0.5000  0.0000  0.5000  1
  Sn  Sn2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.0986  0.7356  0.9363  1
  Br  Br4  4  0.2204  0.1722  0.9500  1
  Br  Br5  4  0.3274  0.5403  0.7175  1
]