The compound described by Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. Mn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mn(1) atom. F(1) is bonded to six equivalent Ba(2) atoms to form face-sharing FBa6 octahedra. is represented by the CIF file [CIF]
data_Ba5Mn3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.516
_cell_length_b   10.516
_cell_length_c   7.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   745.169
_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  0.667  0.333  0.501  1.0
  Ba  Ba1  1  0.333  0.667  0.001  1.0
  Ba  Ba2  1  0.333  0.667  0.499  1.0
  Ba  Ba3  1  0.667  0.333  0.999  1.0
  Ba  Ba4  1  0.233  0.990  0.750  1.0
  Ba  Ba5  1  0.010  0.242  0.750  1.0
  Ba  Ba6  1  0.758  0.767  0.750  1.0
  Ba  Ba7  1  0.767  0.010  0.250  1.0
  Ba  Ba8  1  0.990  0.758  0.250  1.0
  Ba  Ba9  1  0.242  0.233  0.250  1.0
  Mn  Mn10  1  0.968  0.596  0.750  1.0
  Mn  Mn11  1  0.404  0.372  0.750  1.0
  Mn  Mn12  1  0.628  0.032  0.750  1.0
  Mn  Mn13  1  0.032  0.404  0.250  1.0
  Mn  Mn14  1  0.596  0.628  0.250  1.0
  Mn  Mn15  1  0.372  0.968  0.250  1.0
  O  O16  1  0.156  0.679  0.750  1.0
  O  O17  1  0.321  0.478  0.750  1.0
  O  O18  1  0.522  0.844  0.750  1.0
  O  O19  1  0.844  0.321  0.250  1.0
  O  O20  1  0.679  0.522  0.250  1.0
  O  O21  1  0.478  0.156  0.250  1.0
  O  O22  1  0.881  0.407  0.750  1.0
  O  O23  1  0.593  0.473  0.750  1.0
  O  O24  1  0.527  0.119  0.750  1.0
  O  O25  1  0.119  0.593  0.250  1.0
  O  O26  1  0.407  0.527  0.250  1.0
  O  O27  1  0.473  0.881  0.250  1.0
  O  O28  1  0.906  0.649  0.575  1.0
  O  O29  1  0.351  0.257  0.575  1.0
  O  O30  1  0.743  0.094  0.575  1.0
  O  O31  1  0.094  0.351  0.075  1.0
  O  O32  1  0.649  0.743  0.075  1.0
  O  O33  1  0.257  0.906  0.075  1.0
  O  O34  1  0.094  0.351  0.425  1.0
  O  O35  1  0.649  0.743  0.425  1.0
  O  O36  1  0.257  0.906  0.425  1.0
  O  O37  1  0.906  0.649  0.925  1.0
  O  O38  1  0.351  0.257  0.925  1.0
  O  O39  1  0.743  0.094  0.925  1.0
  F  F40  1  0.000  0.000  0.500  1.0
  F  F41  1  0.000  0.000  0.000  1.0
[/CIF]
.
The compound described by Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), four equivalent O(3), and two equivalent F(1) atoms. Mn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mn(1) atom. F(1) is bonded to six equivalent Ba(2) atoms to form face-sharing FBa6 octahedra. is represented by the CIF file [CIF]
data_Ba5Mn3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.516
_cell_length_b   10.516
_cell_length_c   7.781
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   745.169
_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  0.667  0.333  0.501  1.0
  Ba  Ba1  1  0.333  0.667  0.001  1.0
  Ba  Ba2  1  0.333  0.667  0.499  1.0
  Ba  Ba3  1  0.667  0.333  0.999  1.0
  Ba  Ba4  1  0.233  0.990  0.750  1.0
  Ba  Ba5  1  0.010  0.242  0.750  1.0
  Ba  Ba6  1  0.758  0.767  0.750  1.0
  Ba  Ba7  1  0.767  0.010  0.250  1.0
  Ba  Ba8  1  0.990  0.758  0.250  1.0
  Ba  Ba9  1  0.242  0.233  0.250  1.0
  Mn  Mn10  1  0.968  0.596  0.750  1.0
  Mn  Mn11  1  0.404  0.372  0.750  1.0
  Mn  Mn12  1  0.628  0.032  0.750  1.0
  Mn  Mn13  1  0.032  0.404  0.250  1.0
  Mn  Mn14  1  0.596  0.628  0.250  1.0
  Mn  Mn15  1  0.372  0.968  0.250  1.0
  O  O16  1  0.156  0.679  0.750  1.0
  O  O17  1  0.321  0.478  0.750  1.0
  O  O18  1  0.522  0.844  0.750  1.0
  O  O19  1  0.844  0.321  0.250  1.0
  O  O20  1  0.679  0.522  0.250  1.0
  O  O21  1  0.478  0.156  0.250  1.0
  O  O22  1  0.881  0.407  0.750  1.0
  O  O23  1  0.593  0.473  0.750  1.0
  O  O24  1  0.527  0.119  0.750  1.0
  O  O25  1  0.119  0.593  0.250  1.0
  O  O26  1  0.407  0.527  0.250  1.0
  O  O27  1  0.473  0.881  0.250  1.0
  O  O28  1  0.906  0.649  0.575  1.0
  O  O29  1  0.351  0.257  0.575  1.0
  O  O30  1  0.743  0.094  0.575  1.0
  O  O31  1  0.094  0.351  0.075  1.0
  O  O32  1  0.649  0.743  0.075  1.0
  O  O33  1  0.257  0.906  0.075  1.0
  O  O34  1  0.094  0.351  0.425  1.0
  O  O35  1  0.649  0.743  0.425  1.0
  O  O36  1  0.257  0.906  0.425  1.0
  O  O37  1  0.906  0.649  0.925  1.0
  O  O38  1  0.351  0.257  0.925  1.0
  O  O39  1  0.743  0.094  0.925  1.0
  F  F40  1  0.000  0.000  0.500  1.0
  F  F41  1  0.000  0.000  0.000  1.0
[/CIF]
.