The crystal structure described by Cs3Ba4C3O9F5 crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1), four equivalent O(2), and two equivalent F(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to six equivalent O(2), one F(2), and three equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(1), four equivalent O(2), one F(2), and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1), two equivalent Ba(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ba(1), two equivalent Ba(2), and one C(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a tetrahedral geometry to one Ba(1) and three equivalent Ba(2) atoms. In the third F site, F(3) is bonded to six equivalent Cs(1) atoms to form face-sharing FCs6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Ba4C3O9F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.688
_cell_length_b   11.688
_cell_length_c   7.726
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   914.086
_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
  Cs  Cs0  1  0.122  0.244  0.069  1.0
  Cs  Cs1  1  0.756  0.878  0.069  1.0
  Cs  Cs2  1  0.122  0.878  0.069  1.0
  Cs  Cs3  1  0.878  0.756  0.569  1.0
  Cs  Cs4  1  0.244  0.122  0.569  1.0
  Cs  Cs5  1  0.878  0.122  0.569  1.0
  Ba  Ba6  1  0.667  0.333  0.360  1.0
  Ba  Ba7  1  0.333  0.667  0.860  1.0
  Ba  Ba8  1  0.463  0.537  0.404  1.0
  Ba  Ba9  1  0.463  0.926  0.404  1.0
  Ba  Ba10  1  0.074  0.537  0.404  1.0
  Ba  Ba11  1  0.537  0.463  0.904  1.0
  Ba  Ba12  1  0.537  0.074  0.904  1.0
  Ba  Ba13  1  0.926  0.463  0.904  1.0
  C  C14  1  0.604  0.802  0.636  1.0
  C  C15  1  0.198  0.802  0.636  1.0
  C  C16  1  0.198  0.396  0.636  1.0
  C  C17  1  0.396  0.198  0.136  1.0
  C  C18  1  0.802  0.198  0.136  1.0
  C  C19  1  0.802  0.604  0.136  1.0
  O  O20  1  0.638  0.819  0.474  1.0
  O  O21  1  0.181  0.819  0.474  1.0
  O  O22  1  0.181  0.362  0.474  1.0
  O  O23  1  0.362  0.181  0.974  1.0
  O  O24  1  0.819  0.181  0.974  1.0
  O  O25  1  0.819  0.638  0.974  1.0
  O  O26  1  0.584  0.889  0.717  1.0
  O  O27  1  0.111  0.696  0.717  1.0
  O  O28  1  0.304  0.416  0.717  1.0
  O  O29  1  0.111  0.416  0.717  1.0
  O  O30  1  0.304  0.889  0.717  1.0
  O  O31  1  0.584  0.696  0.717  1.0
  O  O32  1  0.416  0.111  0.217  1.0
  O  O33  1  0.889  0.304  0.217  1.0
  O  O34  1  0.696  0.584  0.217  1.0
  O  O35  1  0.889  0.584  0.217  1.0
  O  O36  1  0.696  0.111  0.217  1.0
  O  O37  1  0.416  0.304  0.217  1.0
  F  F38  1  0.428  0.572  0.085  1.0
  F  F39  1  0.428  0.856  0.085  1.0
  F  F40  1  0.144  0.572  0.085  1.0
  F  F41  1  0.572  0.428  0.585  1.0
  F  F42  1  0.572  0.144  0.585  1.0
  F  F43  1  0.856  0.428  0.585  1.0
  F  F44  1  0.333  0.667  0.498  1.0
  F  F45  1  0.667  0.333  0.998  1.0
  F  F46  1  0.000  0.000  0.812  1.0
  F  F47  1  0.000  0.000  0.312  1.0
[/CIF]
.
The crystal structure described by Cs3Ba4C3O9F5 crystallizes in the hexagonal P6_3mc space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(1), four equivalent O(2), and two equivalent F(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to six equivalent O(2), one F(2), and three equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent O(1), four equivalent O(2), one F(2), and two equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1), two equivalent Ba(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ba(1), two equivalent Ba(2), and one C(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a tetrahedral geometry to one Ba(1) and three equivalent Ba(2) atoms. In the third F site, F(3) is bonded to six equivalent Cs(1) atoms to form face-sharing FCs6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Ba4C3O9F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.688
_cell_length_b   11.688
_cell_length_c   7.726
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   914.086
_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
  Cs  Cs0  1  0.122  0.244  0.069  1.0
  Cs  Cs1  1  0.756  0.878  0.069  1.0
  Cs  Cs2  1  0.122  0.878  0.069  1.0
  Cs  Cs3  1  0.878  0.756  0.569  1.0
  Cs  Cs4  1  0.244  0.122  0.569  1.0
  Cs  Cs5  1  0.878  0.122  0.569  1.0
  Ba  Ba6  1  0.667  0.333  0.360  1.0
  Ba  Ba7  1  0.333  0.667  0.860  1.0
  Ba  Ba8  1  0.463  0.537  0.404  1.0
  Ba  Ba9  1  0.463  0.926  0.404  1.0
  Ba  Ba10  1  0.074  0.537  0.404  1.0
  Ba  Ba11  1  0.537  0.463  0.904  1.0
  Ba  Ba12  1  0.537  0.074  0.904  1.0
  Ba  Ba13  1  0.926  0.463  0.904  1.0
  C  C14  1  0.604  0.802  0.636  1.0
  C  C15  1  0.198  0.802  0.636  1.0
  C  C16  1  0.198  0.396  0.636  1.0
  C  C17  1  0.396  0.198  0.136  1.0
  C  C18  1  0.802  0.198  0.136  1.0
  C  C19  1  0.802  0.604  0.136  1.0
  O  O20  1  0.638  0.819  0.474  1.0
  O  O21  1  0.181  0.819  0.474  1.0
  O  O22  1  0.181  0.362  0.474  1.0
  O  O23  1  0.362  0.181  0.974  1.0
  O  O24  1  0.819  0.181  0.974  1.0
  O  O25  1  0.819  0.638  0.974  1.0
  O  O26  1  0.584  0.889  0.717  1.0
  O  O27  1  0.111  0.696  0.717  1.0
  O  O28  1  0.304  0.416  0.717  1.0
  O  O29  1  0.111  0.416  0.717  1.0
  O  O30  1  0.304  0.889  0.717  1.0
  O  O31  1  0.584  0.696  0.717  1.0
  O  O32  1  0.416  0.111  0.217  1.0
  O  O33  1  0.889  0.304  0.217  1.0
  O  O34  1  0.696  0.584  0.217  1.0
  O  O35  1  0.889  0.584  0.217  1.0
  O  O36  1  0.696  0.111  0.217  1.0
  O  O37  1  0.416  0.304  0.217  1.0
  F  F38  1  0.428  0.572  0.085  1.0
  F  F39  1  0.428  0.856  0.085  1.0
  F  F40  1  0.144  0.572  0.085  1.0
  F  F41  1  0.572  0.428  0.585  1.0
  F  F42  1  0.572  0.144  0.585  1.0
  F  F43  1  0.856  0.428  0.585  1.0
  F  F44  1  0.333  0.667  0.498  1.0
  F  F45  1  0.667  0.333  0.998  1.0
  F  F46  1  0.000  0.000  0.812  1.0
  F  F47  1  0.000  0.000  0.312  1.0
[/CIF]
.