data_[Cs6Bi3Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [13.6841]
_cell_length_b [13.6841]
_cell_length_c [6.4541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Cs6Bi3Br14]
_chemical_formula_sum '[Cs6 Bi3 Br14]'
_cell_volume [1046.6455]
_cell_formula_units_Z [1]
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  3  0.0290  0.5618  0.2177  1
  Cs  Cs1  3  0.3044  0.1033  0.7376  1
  Bi  Bi2  1  0.0000  0.0000  0.1267  1
  Bi  Bi3  1  0.3333  0.6667  0.6181  1
  Bi  Bi4  1  0.6667  0.3333  0.4792  1
  Br  Br5  3  0.0784  0.8482  0.0830  1
  Br  Br6  3  0.1816  0.4363  0.5786  1
  Br  Br7  3  0.4602  0.2015  0.2433  1
  Br  Br8  3  0.5340  0.4070  0.7146  1
  Br  Br9  1  0.0000  0.0000  0.6084  1
  Br  Br10  1  0.3333  0.6667  0.1006  1
]