The structure described by LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. Ba(1) is bonded in a 12-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(4) atoms. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1), one Ba(1), and one Al(1) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaLiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   5.425
_cell_length_c   8.649
_cell_angle_alpha   89.652
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   484.259
_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
  Ba  Ba0  1  0.687  0.297  0.996  1.0
  Ba  Ba1  1  0.187  0.703  0.504  1.0
  Ba  Ba2  1  0.313  0.703  0.004  1.0
  Ba  Ba3  1  0.813  0.297  0.496  1.0
  Li  Li4  1  0.586  0.761  0.675  1.0
  Li  Li5  1  0.086  0.239  0.825  1.0
  Li  Li6  1  0.414  0.239  0.325  1.0
  Li  Li7  1  0.914  0.761  0.175  1.0
  Al  Al8  1  0.912  0.762  0.769  1.0
  Al  Al9  1  0.412  0.238  0.731  1.0
  Al  Al10  1  0.088  0.238  0.231  1.0
  Al  Al11  1  0.588  0.762  0.269  1.0
  F  F12  1  0.751  0.612  0.740  1.0
  F  F13  1  0.251  0.388  0.760  1.0
  F  F14  1  0.249  0.388  0.260  1.0
  F  F15  1  0.749  0.612  0.240  1.0
  F  F16  1  0.898  0.669  0.968  1.0
  F  F17  1  0.398  0.331  0.532  1.0
  F  F18  1  0.102  0.331  0.032  1.0
  F  F19  1  0.602  0.669  0.468  1.0
  F  F20  1  0.076  0.890  0.793  1.0
  F  F21  1  0.576  0.110  0.707  1.0
  F  F22  1  0.924  0.110  0.207  1.0
  F  F23  1  0.424  0.890  0.293  1.0
  F  F24  1  0.911  0.830  0.559  1.0
  F  F25  1  0.411  0.170  0.941  1.0
  F  F26  1  0.089  0.170  0.441  1.0
  F  F27  1  0.589  0.830  0.059  1.0
  F  F28  1  0.842  0.062  0.802  1.0
  F  F29  1  0.342  0.938  0.698  1.0
  F  F30  1  0.158  0.938  0.198  1.0
  F  F31  1  0.658  0.062  0.302  1.0
  F  F32  1  0.990  0.471  0.709  1.0
  F  F33  1  0.490  0.529  0.791  1.0
  F  F34  1  0.010  0.529  0.291  1.0
  F  F35  1  0.510  0.471  0.209  1.0
[/CIF]
.
The structure described by LiBaAlF6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-64°. Ba(1) is bonded in a 12-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(5), two equivalent F(6), and three equivalent F(4) atoms. Al(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form AlF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 2-coordinate geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the second F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1), one Ba(1), and one Al(1) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one Al(1) atom. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaLiAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.321
_cell_length_b   5.425
_cell_length_c   8.649
_cell_angle_alpha   89.652
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   484.259
_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
  Ba  Ba0  1  0.687  0.297  0.996  1.0
  Ba  Ba1  1  0.187  0.703  0.504  1.0
  Ba  Ba2  1  0.313  0.703  0.004  1.0
  Ba  Ba3  1  0.813  0.297  0.496  1.0
  Li  Li4  1  0.586  0.761  0.675  1.0
  Li  Li5  1  0.086  0.239  0.825  1.0
  Li  Li6  1  0.414  0.239  0.325  1.0
  Li  Li7  1  0.914  0.761  0.175  1.0
  Al  Al8  1  0.912  0.762  0.769  1.0
  Al  Al9  1  0.412  0.238  0.731  1.0
  Al  Al10  1  0.088  0.238  0.231  1.0
  Al  Al11  1  0.588  0.762  0.269  1.0
  F  F12  1  0.751  0.612  0.740  1.0
  F  F13  1  0.251  0.388  0.760  1.0
  F  F14  1  0.249  0.388  0.260  1.0
  F  F15  1  0.749  0.612  0.240  1.0
  F  F16  1  0.898  0.669  0.968  1.0
  F  F17  1  0.398  0.331  0.532  1.0
  F  F18  1  0.102  0.331  0.032  1.0
  F  F19  1  0.602  0.669  0.468  1.0
  F  F20  1  0.076  0.890  0.793  1.0
  F  F21  1  0.576  0.110  0.707  1.0
  F  F22  1  0.924  0.110  0.207  1.0
  F  F23  1  0.424  0.890  0.293  1.0
  F  F24  1  0.911  0.830  0.559  1.0
  F  F25  1  0.411  0.170  0.941  1.0
  F  F26  1  0.089  0.170  0.441  1.0
  F  F27  1  0.589  0.830  0.059  1.0
  F  F28  1  0.842  0.062  0.802  1.0
  F  F29  1  0.342  0.938  0.698  1.0
  F  F30  1  0.158  0.938  0.198  1.0
  F  F31  1  0.658  0.062  0.302  1.0
  F  F32  1  0.990  0.471  0.709  1.0
  F  F33  1  0.490  0.529  0.791  1.0
  F  F34  1  0.010  0.529  0.291  1.0
  F  F35  1  0.510  0.471  0.209  1.0
[/CIF]
.