data_[Bi4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [18.9834]
_cell_length_b [8.5227]
_cell_length_c [6.9135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BiF3]
_chemical_formula_sum '[Bi4 F12]'
_cell_volume [1118.5415]
_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
[
  Bi  Bi0  4  0.4428  0.6043  0.2500  1
  F  F1  4  0.3951  0.7500  0.0000  1
  F  F2  4  0.4723  0.2452  0.7500  1
  F  F3  4  0.5000  0.0000  0.0000  1
]