data_Cs2AlAgF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2AlAgF6
_chemical_formula_sum   'Cs2 Al1 Ag1 F6'
_cell_volume   173.4
_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
  Cs  Cs0  1  0.64  0.64  0.64  1.0
  Cs  Cs1  1  0.21  0.21  0.21  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.43  0.43  0.43  1.0
  F  F4  1  0.85  0.43  0.43  1.0
  F  F5  1  0.43  0.43  0.85  1.0
  F  F6  1  1.0  0.43  0.43  1.0
  F  F7  1  0.43  0.85  0.43  1.0
  F  F8  1  0.43  1.0  0.43  1.0
  F  F9  1  0.43  0.43  1.0  1.0

data_Cs2AlAgF6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2AlAgF6
_chemical_formula_sum   'Cs6 Al3 Ag3 F18'
_cell_volume   520.19
_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
  Cs  Cs0  3  0.0  0.0  0.36  1.0
  Cs  Cs1  3  0.0  0.0  0.79  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Ag  Ag3  3  0.0  0.0  0.57  1.0
  F  F4  9  0.05  0.52  0.1  1.0
  F  F5  9  0.19  0.38  0.38  1.0

Cs Cs Al Ag F F F F F F
Cs2AgAlF6 crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. All Cs(1)-F(1) bond lengths are 1.89 Å. All Cs(1)-F(2) bond lengths are 2.09 Å. In the second Cs site, Cs(2) is bonded in a 3-coordinate geometry to one Al(1), three equivalent F(1), and three equivalent F(2) atoms. The Cs(2)-Al(1) bond length is 3.27 Å. All Cs(2)-F(1) bond lengths are 2.09 Å. All Cs(2)-F(2) bond lengths are 1.89 Å. Ag(1) is bonded in a distorted hexagonal planar geometry to three equivalent F(1) and three equivalent F(2) atoms. All Ag(1)-F(1) bond lengths are 2.69 Å. All Ag(1)-F(2) bond lengths are 2.69 Å. Al(1) is bonded in a single-bond geometry to one Cs(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ag(1), and one F(2) atom. The F(1)-F(2) bond length is 0.89 Å. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ag(1), and one F(1) atom.