The material described by Na7SnS3(O4F)3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the third Na site, Na(3) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Na(3)O6 octahedra. Sn(1) is bonded in a distorted T-shaped geometry to three equivalent F(1) atoms. S(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), and one S(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one S(1) atom to form distorted ONa3S tetrahedra that share corners with two equivalent O(3)Na3S tetrahedra, corners with two equivalent F(1)Na4Sn trigonal bipyramids, and edges with two equivalent F(1)Na4Sn trigonal bipyramids. F(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one Sn(1) atom to form distorted FNa4Sn trigonal bipyramids that share corners with two equivalent O(3)Na3S tetrahedra, corners with two equivalent F(1)Na4Sn trigonal bipyramids, edges with two equivalent O(3)Na3S tetrahedra, and edges with two equivalent F(1)Na4Sn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na7SnS3(O4F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.718
_cell_length_b   10.718
_cell_length_c   6.551
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   651.692
_cell_formula_units_Z   2
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
  Na  Na0  1  0.827  0.654  0.513  1.0
  Na  Na1  1  0.470  0.939  0.727  1.0
  Na  Na2  1  0.530  0.470  0.227  1.0
  Na  Na3  1  0.827  0.173  0.513  1.0
  Na  Na4  1  0.173  0.346  0.013  1.0
  Na  Na5  1  0.061  0.530  0.727  1.0
  Na  Na6  1  0.530  0.061  0.227  1.0
  Na  Na7  1  0.939  0.470  0.227  1.0
  Na  Na8  1  0.346  0.173  0.513  1.0
  Na  Na9  1  0.000  0.000  0.304  1.0
  Na  Na10  1  0.173  0.827  0.013  1.0
  Na  Na11  1  0.654  0.827  0.013  1.0
  Na  Na12  1  0.470  0.530  0.727  1.0
  Na  Na13  1  0.000  0.000  0.804  1.0
  Sn  Sn14  1  0.667  0.333  0.751  1.0
  Sn  Sn15  1  0.333  0.667  0.251  1.0
  S  S16  1  0.831  0.169  1.000  1.0
  S  S17  1  0.662  0.831  0.500  1.0
  S  S18  1  0.169  0.338  0.500  1.0
  S  S19  1  0.831  0.662  1.000  1.0
  S  S20  1  0.338  0.169  1.000  1.0
  S  S21  1  0.169  0.831  0.500  1.0
  O  O22  1  0.908  0.815  0.062  1.0
  O  O23  1  0.092  0.185  0.562  1.0
  O  O24  1  0.296  0.366  0.375  1.0
  O  O25  1  0.071  0.366  0.375  1.0
  O  O26  1  0.092  0.908  0.562  1.0
  O  O27  1  0.929  0.634  0.875  1.0
  O  O28  1  0.434  0.217  0.179  1.0
  O  O29  1  0.366  0.296  0.875  1.0
  O  O30  1  0.217  0.434  0.679  1.0
  O  O31  1  0.634  0.929  0.375  1.0
  O  O32  1  0.783  0.566  0.179  1.0
  O  O33  1  0.185  0.092  0.062  1.0
  O  O34  1  0.704  0.071  0.875  1.0
  O  O35  1  0.217  0.783  0.679  1.0
  O  O36  1  0.634  0.704  0.375  1.0
  O  O37  1  0.929  0.296  0.875  1.0
  O  O38  1  0.566  0.783  0.679  1.0
  O  O39  1  0.366  0.071  0.875  1.0
  O  O40  1  0.908  0.092  0.062  1.0
  O  O41  1  0.704  0.634  0.875  1.0
  O  O42  1  0.296  0.929  0.375  1.0
  O  O43  1  0.815  0.908  0.562  1.0
  O  O44  1  0.783  0.217  0.179  1.0
  O  O45  1  0.071  0.704  0.375  1.0
  F  F46  1  0.421  0.841  0.047  1.0
  F  F47  1  0.421  0.579  0.047  1.0
  F  F48  1  0.579  0.159  0.547  1.0
  F  F49  1  0.159  0.579  0.047  1.0
  F  F50  1  0.579  0.421  0.547  1.0
  F  F51  1  0.841  0.421  0.547  1.0
[/CIF]
.
The material described by Na7SnS3(O4F)3 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), four equivalent O(2), and two equivalent F(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms. In the third Na site, Na(3) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Na(3)O6 octahedra. Sn(1) is bonded in a distorted T-shaped geometry to three equivalent F(1) atoms. S(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(3), and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), and one S(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one S(1) atom to form distorted ONa3S tetrahedra that share corners with two equivalent O(3)Na3S tetrahedra, corners with two equivalent F(1)Na4Sn trigonal bipyramids, and edges with two equivalent F(1)Na4Sn trigonal bipyramids. F(1) is bonded to two equivalent Na(1), two equivalent Na(2), and one Sn(1) atom to form distorted FNa4Sn trigonal bipyramids that share corners with two equivalent O(3)Na3S tetrahedra, corners with two equivalent F(1)Na4Sn trigonal bipyramids, edges with two equivalent O(3)Na3S tetrahedra, and edges with two equivalent F(1)Na4Sn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na7SnS3(O4F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.718
_cell_length_b   10.718
_cell_length_c   6.551
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   651.692
_cell_formula_units_Z   2
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
  Na  Na0  1  0.827  0.654  0.513  1.0
  Na  Na1  1  0.470  0.939  0.727  1.0
  Na  Na2  1  0.530  0.470  0.227  1.0
  Na  Na3  1  0.827  0.173  0.513  1.0
  Na  Na4  1  0.173  0.346  0.013  1.0
  Na  Na5  1  0.061  0.530  0.727  1.0
  Na  Na6  1  0.530  0.061  0.227  1.0
  Na  Na7  1  0.939  0.470  0.227  1.0
  Na  Na8  1  0.346  0.173  0.513  1.0
  Na  Na9  1  0.000  0.000  0.304  1.0
  Na  Na10  1  0.173  0.827  0.013  1.0
  Na  Na11  1  0.654  0.827  0.013  1.0
  Na  Na12  1  0.470  0.530  0.727  1.0
  Na  Na13  1  0.000  0.000  0.804  1.0
  Sn  Sn14  1  0.667  0.333  0.751  1.0
  Sn  Sn15  1  0.333  0.667  0.251  1.0
  S  S16  1  0.831  0.169  1.000  1.0
  S  S17  1  0.662  0.831  0.500  1.0
  S  S18  1  0.169  0.338  0.500  1.0
  S  S19  1  0.831  0.662  1.000  1.0
  S  S20  1  0.338  0.169  1.000  1.0
  S  S21  1  0.169  0.831  0.500  1.0
  O  O22  1  0.908  0.815  0.062  1.0
  O  O23  1  0.092  0.185  0.562  1.0
  O  O24  1  0.296  0.366  0.375  1.0
  O  O25  1  0.071  0.366  0.375  1.0
  O  O26  1  0.092  0.908  0.562  1.0
  O  O27  1  0.929  0.634  0.875  1.0
  O  O28  1  0.434  0.217  0.179  1.0
  O  O29  1  0.366  0.296  0.875  1.0
  O  O30  1  0.217  0.434  0.679  1.0
  O  O31  1  0.634  0.929  0.375  1.0
  O  O32  1  0.783  0.566  0.179  1.0
  O  O33  1  0.185  0.092  0.062  1.0
  O  O34  1  0.704  0.071  0.875  1.0
  O  O35  1  0.217  0.783  0.679  1.0
  O  O36  1  0.634  0.704  0.375  1.0
  O  O37  1  0.929  0.296  0.875  1.0
  O  O38  1  0.566  0.783  0.679  1.0
  O  O39  1  0.366  0.071  0.875  1.0
  O  O40  1  0.908  0.092  0.062  1.0
  O  O41  1  0.704  0.634  0.875  1.0
  O  O42  1  0.296  0.929  0.375  1.0
  O  O43  1  0.815  0.908  0.562  1.0
  O  O44  1  0.783  0.217  0.179  1.0
  O  O45  1  0.071  0.704  0.375  1.0
  F  F46  1  0.421  0.841  0.047  1.0
  F  F47  1  0.421  0.579  0.047  1.0
  F  F48  1  0.579  0.159  0.547  1.0
  F  F49  1  0.159  0.579  0.047  1.0
  F  F50  1  0.579  0.421  0.547  1.0
  F  F51  1  0.841  0.421  0.547  1.0
[/CIF]
.