data_[Cs16Br12F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6573]
_cell_length_b [12.9148]
_cell_length_c [11.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs4Br3F]
_chemical_formula_sum '[Cs16 Br12 F4]'
_cell_volume [1412.1756]
_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  8  0.2166  0.0367  0.9833  1
  Cs  Cs1  4  0.0270  0.2500  0.6738  1
  Cs  Cs2  4  0.2411  0.7500  0.7385  1
  Br  Br3  8  0.0047  0.0321  0.2751  1
  Br  Br4  4  0.1310  0.7500  0.0389  1
  F  F5  4  0.2006  0.7500  0.4823  1
]