data_Li3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3AlF6
_chemical_formula_sum   'Li3 Al1 F6'
_cell_volume   106.39
_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
  Li  Li0  1  0.64  0.64  0.64  1.0
  Li  Li1  1  0.88  0.88  0.88  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.76  0.76  0.76  1.0
  F  F4  1  0.76  0.76  0.57  1.0
  F  F5  1  0.95  0.76  0.76  1.0
  F  F6  1  0.76  0.76  0.95  1.0
  F  F7  1  0.76  0.57  0.76  1.0
  F  F8  1  0.76  0.95  0.76  1.0
  F  F9  1  0.57  0.76  0.76  1.0

data_Li3AlF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3AlF6
_chemical_formula_sum   'Li9 Al3 F18'
_cell_volume   319.18
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Li  Li0  3  0.0  0.0  -0.0  1.0
  Li  Li1  3  0.0  0.0  0.12  1.0
  Li  Li2  3  0.0  0.0  0.36  1.0
  Al  Al3  3  0.0  0.0  0.24  1.0
  F  F4  9  0.06  0.94  0.17  1.0
  F  F5  9  0.13  0.06  0.3  1.0

Li Li Li Al F F F F F F
Li Li Li Al F F F F F F 0 9 o o o 0 7 o o o 0 4 o o o 1 6 o o o 1 8 o o o 1 5 o o o 1 2 + + + 3 7 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 6 o o o 3 5 o o o 4 7 o o o 4 9 o o o 5 8 o o o 5 6 o o o 6 8 o o o 7 9 o o o 
Li3AlF6 crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to three equivalent F(1) atoms. All Li(1)-F(1) bond lengths are 0.93 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(3) and three equivalent F(2) atoms. The Li(2)-Li(3) bond length is 1.56 Å. All Li(2)-F(2) bond lengths are 0.93 Å. In the third Li site, Li(3) is bonded in a distorted trigonal pyramidal geometry to one Li(2) and three equivalent F(1) atoms. All Li(3)-F(1) bond lengths are 2.51 Å. Al(1) is bonded in a hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All Al(1)-F(1) bond lengths are 1.03 Å. All Al(1)-F(2) bond lengths are 1.03 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Li(1), one Li(3), and one Al(1) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one Li(2) and one Al(1) atom.