The material structure described by Ba5Zn2B4(O6F)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one F(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), one O(5), two equivalent O(6), three equivalent O(1), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to four equivalent O(1), four equivalent O(5), and two equivalent F(1) atoms. Zn(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Zn(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(3), three equivalent Ba(2), and one B(1) atom. In the third O site, O(5) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Zn(1), and one B(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Zn(1), and one B(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Zn(1), and one B(2) atom. F(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5Zn2B4(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.574
_cell_length_b   13.574
_cell_length_c   8.133
_cell_angle_alpha   74.988
_cell_angle_beta   74.988
_cell_angle_gamma   31.489
_symmetry_Int_Tables_number   1
_cell_volume   753.870
_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
  Ba  Ba0  1  0.927  0.738  0.901  1.0
  Ba  Ba1  1  0.262  0.073  0.599  1.0
  Ba  Ba2  1  0.073  0.262  0.099  1.0
  Ba  Ba3  1  0.738  0.927  0.401  1.0
  Ba  Ba4  1  0.314  0.537  0.165  1.0
  Ba  Ba5  1  0.463  0.686  0.335  1.0
  Ba  Ba6  1  0.686  0.463  0.835  1.0
  Ba  Ba7  1  0.537  0.314  0.665  1.0
  Ba  Ba8  1  0.069  0.931  0.750  1.0
  Ba  Ba9  1  0.931  0.069  0.250  1.0
  Zn  Zn10  1  0.155  0.462  0.517  1.0
  Zn  Zn11  1  0.538  0.845  0.983  1.0
  Zn  Zn12  1  0.845  0.538  0.483  1.0
  Zn  Zn13  1  0.462  0.155  0.017  1.0
  B  B14  1  0.114  0.732  0.530  1.0
  B  B15  1  0.268  0.886  0.970  1.0
  B  B16  1  0.886  0.268  0.470  1.0
  B  B17  1  0.732  0.114  0.030  1.0
  B  B18  1  0.122  0.429  0.224  1.0
  B  B19  1  0.571  0.878  0.276  1.0
  B  B20  1  0.878  0.571  0.776  1.0
  B  B21  1  0.429  0.122  0.724  1.0
  O  O22  1  0.277  0.772  0.041  1.0
  O  O23  1  0.228  0.723  0.459  1.0
  O  O24  1  0.723  0.228  0.959  1.0
  O  O25  1  0.772  0.277  0.541  1.0
  O  O26  1  0.375  0.189  0.557  1.0
  O  O27  1  0.811  0.625  0.943  1.0
  O  O28  1  0.625  0.811  0.443  1.0
  O  O29  1  0.189  0.375  0.057  1.0
  O  O30  1  0.093  0.544  0.272  1.0
  O  O31  1  0.456  0.907  0.228  1.0
  O  O32  1  0.907  0.456  0.728  1.0
  O  O33  1  0.544  0.093  0.772  1.0
  O  O34  1  0.919  0.631  0.665  1.0
  O  O35  1  0.369  0.081  0.835  1.0
  O  O36  1  0.081  0.369  0.335  1.0
  O  O37  1  0.631  0.919  0.165  1.0
  O  O38  1  0.929  0.898  0.591  1.0
  O  O39  1  0.102  0.071  0.909  1.0
  O  O40  1  0.071  0.102  0.409  1.0
  O  O41  1  0.898  0.929  0.091  1.0
  O  O42  1  0.198  0.567  0.532  1.0
  O  O43  1  0.433  0.802  0.968  1.0
  O  O44  1  0.802  0.433  0.468  1.0
  O  O45  1  0.567  0.198  0.032  1.0
  F  F46  1  0.237  0.609  0.851  1.0
  F  F47  1  0.391  0.763  0.649  1.0
  F  F48  1  0.763  0.391  0.149  1.0
  F  F49  1  0.609  0.237  0.351  1.0
[/CIF]
.
The material structure described by Ba5Zn2B4(O6F)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and one F(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), one O(5), two equivalent O(6), three equivalent O(1), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to four equivalent O(1), four equivalent O(5), and two equivalent F(1) atoms. Zn(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Zn(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(3), three equivalent Ba(2), and one B(1) atom. In the third O site, O(5) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), two equivalent Ba(3), and one B(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Zn(1), and one B(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Zn(1), and one B(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Zn(1), and one B(2) atom. F(1) is bonded to one Ba(1), one Ba(3), and two equivalent Ba(2) atoms to form corner-sharing FBa4 tetrahedra. is represented by the CIF card [CIF]
data_Ba5Zn2B4(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.574
_cell_length_b   13.574
_cell_length_c   8.133
_cell_angle_alpha   74.988
_cell_angle_beta   74.988
_cell_angle_gamma   31.489
_symmetry_Int_Tables_number   1
_cell_volume   753.870
_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
  Ba  Ba0  1  0.927  0.738  0.901  1.0
  Ba  Ba1  1  0.262  0.073  0.599  1.0
  Ba  Ba2  1  0.073  0.262  0.099  1.0
  Ba  Ba3  1  0.738  0.927  0.401  1.0
  Ba  Ba4  1  0.314  0.537  0.165  1.0
  Ba  Ba5  1  0.463  0.686  0.335  1.0
  Ba  Ba6  1  0.686  0.463  0.835  1.0
  Ba  Ba7  1  0.537  0.314  0.665  1.0
  Ba  Ba8  1  0.069  0.931  0.750  1.0
  Ba  Ba9  1  0.931  0.069  0.250  1.0
  Zn  Zn10  1  0.155  0.462  0.517  1.0
  Zn  Zn11  1  0.538  0.845  0.983  1.0
  Zn  Zn12  1  0.845  0.538  0.483  1.0
  Zn  Zn13  1  0.462  0.155  0.017  1.0
  B  B14  1  0.114  0.732  0.530  1.0
  B  B15  1  0.268  0.886  0.970  1.0
  B  B16  1  0.886  0.268  0.470  1.0
  B  B17  1  0.732  0.114  0.030  1.0
  B  B18  1  0.122  0.429  0.224  1.0
  B  B19  1  0.571  0.878  0.276  1.0
  B  B20  1  0.878  0.571  0.776  1.0
  B  B21  1  0.429  0.122  0.724  1.0
  O  O22  1  0.277  0.772  0.041  1.0
  O  O23  1  0.228  0.723  0.459  1.0
  O  O24  1  0.723  0.228  0.959  1.0
  O  O25  1  0.772  0.277  0.541  1.0
  O  O26  1  0.375  0.189  0.557  1.0
  O  O27  1  0.811  0.625  0.943  1.0
  O  O28  1  0.625  0.811  0.443  1.0
  O  O29  1  0.189  0.375  0.057  1.0
  O  O30  1  0.093  0.544  0.272  1.0
  O  O31  1  0.456  0.907  0.228  1.0
  O  O32  1  0.907  0.456  0.728  1.0
  O  O33  1  0.544  0.093  0.772  1.0
  O  O34  1  0.919  0.631  0.665  1.0
  O  O35  1  0.369  0.081  0.835  1.0
  O  O36  1  0.081  0.369  0.335  1.0
  O  O37  1  0.631  0.919  0.165  1.0
  O  O38  1  0.929  0.898  0.591  1.0
  O  O39  1  0.102  0.071  0.909  1.0
  O  O40  1  0.071  0.102  0.409  1.0
  O  O41  1  0.898  0.929  0.091  1.0
  O  O42  1  0.198  0.567  0.532  1.0
  O  O43  1  0.433  0.802  0.968  1.0
  O  O44  1  0.802  0.433  0.468  1.0
  O  O45  1  0.567  0.198  0.032  1.0
  F  F46  1  0.237  0.609  0.851  1.0
  F  F47  1  0.391  0.763  0.649  1.0
  F  F48  1  0.763  0.391  0.149  1.0
  F  F49  1  0.609  0.237  0.351  1.0
[/CIF]
.