The crystal structure described by Zr6Ag7F31 crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(5), one F(6), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in an octahedral geometry to six equivalent F(5) atoms. In the second Ag site, Ag(2) is bonded in a 7-coordinate geometry to two equivalent F(4), two equivalent F(5), and three equivalent F(6) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded to one Zr(1) and three equivalent Ag(2) atoms to form distorted FZrAg3 tetrahedra that share  a cornercorner with one F(1)Zr6 octahedra, corners with three equivalent F(5)ZrAg3 tetrahedra, corners with four equivalent F(4)Zr2Ag2 tetrahedra, corners with four equivalent F(6)ZrAg3 tetrahedra,  an edgeedge with one F(6)ZrAg3 tetrahedra, edges with two equivalent F(4)Zr2Ag2 tetrahedra, and edges with two equivalent F(5)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second F site, F(1) is bonded to six equivalent Zr(1) atoms to form FZr6 octahedra that share corners with six equivalent F(5)ZrAg3 tetrahedra, corners with six equivalent F(6)ZrAg3 tetrahedra, and corners with twelve equivalent F(4)Zr2Ag2 tetrahedra. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth F site, F(4) is bonded to two equivalent Zr(1) and two equivalent Ag(2) atoms to form distorted FZr2Ag2 tetrahedra that share corners with two equivalent F(1)Zr6 octahedra, corners with two equivalent F(4)Zr2Ag2 tetrahedra, corners with four equivalent F(5)ZrAg3 tetrahedra, corners with four equivalent F(6)ZrAg3 tetrahedra,  an edgeedge with one F(4)Zr2Ag2 tetrahedra,  an edgeedge with one F(5)ZrAg3 tetrahedra, and edges with two equivalent F(6)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the sixth F site, F(5) is bonded to one Zr(1), one Ag(1), and two equivalent Ag(2) atoms to form distorted FZrAg3 tetrahedra that share  a cornercorner with one F(1)Zr6 octahedra, corners with three equivalent F(5)ZrAg3 tetrahedra, corners with three equivalent F(6)ZrAg3 tetrahedra, corners with four equivalent F(4)Zr2Ag2 tetrahedra,  an edgeedge with one F(4)Zr2Ag2 tetrahedra, edges with two equivalent F(5)ZrAg3 tetrahedra, and edges with two equivalent F(6)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Ag7F31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.680
_cell_length_b   8.680
_cell_length_c   8.680
_cell_angle_alpha   106.831
_cell_angle_beta   106.831
_cell_angle_gamma   106.831
_symmetry_Int_Tables_number   1
_cell_volume   547.210
_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
  Zr  Zr0  1  0.117  0.036  0.359  1.0
  Zr  Zr1  1  0.359  0.117  0.036  1.0
  Zr  Zr2  1  0.036  0.359  0.117  1.0
  Zr  Zr3  1  0.883  0.964  0.641  1.0
  Zr  Zr4  1  0.641  0.883  0.964  1.0
  Zr  Zr5  1  0.964  0.641  0.883  1.0
  Ag  Ag6  1  0.500  0.500  0.500  1.0
  Ag  Ag7  1  0.814  0.288  0.426  1.0
  Ag  Ag8  1  0.426  0.814  0.288  1.0
  Ag  Ag9  1  0.288  0.426  0.814  1.0
  Ag  Ag10  1  0.186  0.712  0.574  1.0
  Ag  Ag11  1  0.574  0.186  0.712  1.0
  Ag  Ag12  1  0.712  0.574  0.186  1.0
  F  F13  1  0.000  0.000  0.000  1.0
  F  F14  1  0.091  0.253  0.306  1.0
  F  F15  1  0.306  0.091  0.253  1.0
  F  F16  1  0.253  0.306  0.091  1.0
  F  F17  1  0.909  0.747  0.694  1.0
  F  F18  1  0.694  0.909  0.747  1.0
  F  F19  1  0.747  0.694  0.909  1.0
  F  F20  1  0.046  0.787  0.160  1.0
  F  F21  1  0.160  0.046  0.787  1.0
  F  F22  1  0.787  0.160  0.046  1.0
  F  F23  1  0.954  0.213  0.840  1.0
  F  F24  1  0.840  0.954  0.213  1.0
  F  F25  1  0.213  0.840  0.954  1.0
  F  F26  1  0.851  0.449  0.979  1.0
  F  F27  1  0.449  0.979  0.851  1.0
  F  F28  1  0.979  0.851  0.449  1.0
  F  F29  1  0.149  0.551  0.021  1.0
  F  F30  1  0.551  0.021  0.149  1.0
  F  F31  1  0.021  0.149  0.551  1.0
  F  F32  1  0.742  0.438  0.672  1.0
  F  F33  1  0.438  0.672  0.742  1.0
  F  F34  1  0.672  0.742  0.438  1.0
  F  F35  1  0.258  0.562  0.328  1.0
  F  F36  1  0.562  0.328  0.258  1.0
  F  F37  1  0.328  0.258  0.562  1.0
  F  F38  1  0.056  0.525  0.708  1.0
  F  F39  1  0.525  0.708  0.056  1.0
  F  F40  1  0.708  0.056  0.525  1.0
  F  F41  1  0.944  0.475  0.292  1.0
  F  F42  1  0.475  0.292  0.944  1.0
  F  F43  1  0.292  0.944  0.475  1.0
[/CIF]
.
The crystal structure described by Zr6Ag7F31 crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 8-coordinate geometry to one F(1), one F(5), one F(6), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in an octahedral geometry to six equivalent F(5) atoms. In the second Ag site, Ag(2) is bonded in a 7-coordinate geometry to two equivalent F(4), two equivalent F(5), and three equivalent F(6) atoms. There are six inequivalent F sites. In the first F site, F(6) is bonded to one Zr(1) and three equivalent Ag(2) atoms to form distorted FZrAg3 tetrahedra that share  a cornercorner with one F(1)Zr6 octahedra, corners with three equivalent F(5)ZrAg3 tetrahedra, corners with four equivalent F(4)Zr2Ag2 tetrahedra, corners with four equivalent F(6)ZrAg3 tetrahedra,  an edgeedge with one F(6)ZrAg3 tetrahedra, edges with two equivalent F(4)Zr2Ag2 tetrahedra, and edges with two equivalent F(5)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second F site, F(1) is bonded to six equivalent Zr(1) atoms to form FZr6 octahedra that share corners with six equivalent F(5)ZrAg3 tetrahedra, corners with six equivalent F(6)ZrAg3 tetrahedra, and corners with twelve equivalent F(4)Zr2Ag2 tetrahedra. In the third F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fourth F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth F site, F(4) is bonded to two equivalent Zr(1) and two equivalent Ag(2) atoms to form distorted FZr2Ag2 tetrahedra that share corners with two equivalent F(1)Zr6 octahedra, corners with two equivalent F(4)Zr2Ag2 tetrahedra, corners with four equivalent F(5)ZrAg3 tetrahedra, corners with four equivalent F(6)ZrAg3 tetrahedra,  an edgeedge with one F(4)Zr2Ag2 tetrahedra,  an edgeedge with one F(5)ZrAg3 tetrahedra, and edges with two equivalent F(6)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. In the sixth F site, F(5) is bonded to one Zr(1), one Ag(1), and two equivalent Ag(2) atoms to form distorted FZrAg3 tetrahedra that share  a cornercorner with one F(1)Zr6 octahedra, corners with three equivalent F(5)ZrAg3 tetrahedra, corners with three equivalent F(6)ZrAg3 tetrahedra, corners with four equivalent F(4)Zr2Ag2 tetrahedra,  an edgeedge with one F(4)Zr2Ag2 tetrahedra, edges with two equivalent F(5)ZrAg3 tetrahedra, and edges with two equivalent F(6)ZrAg3 tetrahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Ag7F31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.680
_cell_length_b   8.680
_cell_length_c   8.680
_cell_angle_alpha   106.831
_cell_angle_beta   106.831
_cell_angle_gamma   106.831
_symmetry_Int_Tables_number   1
_cell_volume   547.210
_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
  Zr  Zr0  1  0.117  0.036  0.359  1.0
  Zr  Zr1  1  0.359  0.117  0.036  1.0
  Zr  Zr2  1  0.036  0.359  0.117  1.0
  Zr  Zr3  1  0.883  0.964  0.641  1.0
  Zr  Zr4  1  0.641  0.883  0.964  1.0
  Zr  Zr5  1  0.964  0.641  0.883  1.0
  Ag  Ag6  1  0.500  0.500  0.500  1.0
  Ag  Ag7  1  0.814  0.288  0.426  1.0
  Ag  Ag8  1  0.426  0.814  0.288  1.0
  Ag  Ag9  1  0.288  0.426  0.814  1.0
  Ag  Ag10  1  0.186  0.712  0.574  1.0
  Ag  Ag11  1  0.574  0.186  0.712  1.0
  Ag  Ag12  1  0.712  0.574  0.186  1.0
  F  F13  1  0.000  0.000  0.000  1.0
  F  F14  1  0.091  0.253  0.306  1.0
  F  F15  1  0.306  0.091  0.253  1.0
  F  F16  1  0.253  0.306  0.091  1.0
  F  F17  1  0.909  0.747  0.694  1.0
  F  F18  1  0.694  0.909  0.747  1.0
  F  F19  1  0.747  0.694  0.909  1.0
  F  F20  1  0.046  0.787  0.160  1.0
  F  F21  1  0.160  0.046  0.787  1.0
  F  F22  1  0.787  0.160  0.046  1.0
  F  F23  1  0.954  0.213  0.840  1.0
  F  F24  1  0.840  0.954  0.213  1.0
  F  F25  1  0.213  0.840  0.954  1.0
  F  F26  1  0.851  0.449  0.979  1.0
  F  F27  1  0.449  0.979  0.851  1.0
  F  F28  1  0.979  0.851  0.449  1.0
  F  F29  1  0.149  0.551  0.021  1.0
  F  F30  1  0.551  0.021  0.149  1.0
  F  F31  1  0.021  0.149  0.551  1.0
  F  F32  1  0.742  0.438  0.672  1.0
  F  F33  1  0.438  0.672  0.742  1.0
  F  F34  1  0.672  0.742  0.438  1.0
  F  F35  1  0.258  0.562  0.328  1.0
  F  F36  1  0.562  0.328  0.258  1.0
  F  F37  1  0.328  0.258  0.562  1.0
  F  F38  1  0.056  0.525  0.708  1.0
  F  F39  1  0.525  0.708  0.056  1.0
  F  F40  1  0.708  0.056  0.525  1.0
  F  F41  1  0.944  0.475  0.292  1.0
  F  F42  1  0.475  0.292  0.944  1.0
  F  F43  1  0.292  0.944  0.475  1.0
[/CIF]
.