data_[Cs12Bi4F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5050]
_cell_length_b [7.6112]
_cell_length_c [13.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3BiF]
_chemical_formula_sum '[Cs12 Bi4 F4]'
_cell_volume [915.3718]
_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  0.1049  0.5499  0.8978  1.0
  Cs  Cs1  4  0.2216  0.0547  0.0590  1.0
  Cs  Cs2  4  0.3451  0.6341  0.2822  1.0
  Bi  Bi3  4  0.4541  0.1504  0.4056  1.0
  F  F4  4  0.0529  0.7379  0.0669  1.0
]