data_[Cs4Sn4Br12]
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 [C2/m]
_cell_length_a [20.9660]
_cell_length_b [4.5323]
_cell_length_c [9.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSnBr3]
_chemical_formula_sum '[Cs4 Sn4 Br12]'
_cell_volume [880.6672]
_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
[
  Cs  Cs0  4  0.1389  0.0000  0.1374  1.0
  Sn  Sn1  4  0.0907  0.5000  0.6381  1.0
  Br  Br2  4  0.0245  0.0000  0.7787  1.0
  Br  Br3  4  0.1619  0.0000  0.5292  1.0
  Br  Br4  4  0.1845  0.5000  0.8765  1.0
]