data_[Ba3Bi2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4016]
_cell_length_b [4.4822]
_cell_length_c [17.7938]
_cell_angle_alpha [91.2315]
_cell_angle_beta [94.7202]
_cell_angle_gamma [118.6118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3Bi2F12]
_chemical_formula_sum '[Ba3 Bi2 F12]'
_cell_volume [306.3929]
_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
[
  Ba  Ba0  1  0.1051  0.0184  0.0079  1.0
  Ba  Ba1  1  0.6370  0.8124  0.4172  1.0
  Ba  Ba2  1  0.8688  0.4109  0.2128  1.0
  Bi  Bi3  1  0.4114  0.7296  0.8235  1.0
  Bi  Bi4  1  0.4486  0.2960  0.6193  1.0
  F  F5  1  0.0208  0.4505  0.6229  1.0
  F  F6  1  0.1774  0.0579  0.1629  1.0
  F  F7  1  0.3289  0.1596  0.4764  1.0
  F  F8  1  0.3905  0.0906  0.7418  1.0
  F  F9  1  0.4039  0.6438  0.9563  1.0
  F  F10  1  0.5607  0.7635  0.2647  1.0
  F  F11  1  0.6625  0.7061  0.7088  1.0
  F  F12  1  0.6662  0.7800  0.5636  1.0
  F  F13  1  0.6725  0.2131  0.8855  1.0
  F  F14  1  0.7965  0.3676  0.0628  1.0
  F  F15  1  0.9448  0.4564  0.3685  1.0
  F  F16  1  0.9746  0.8636  0.8551  1.0
]