The material described by Ca2NbO6F crystallizes in the orthorhombic Imma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), four equivalent O(1), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), four equivalent O(1), and two equivalent F(1) atoms. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ca(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Nb(1) atoms to form distorted OCa2Nb2 trigonal pyramids that share corners with two equivalent F(1)Ca4 tetrahedra, corners with four equivalent O(3)Ca2Nb2 trigonal pyramids, and  an edgeedge with one F(1)Ca4 tetrahedra. F(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form FCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with two equivalent O(3)Ca2Nb2 trigonal pyramids, and  an edgeedge with one O(3)Ca2Nb2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   7.341
_cell_length_c   7.341
_cell_angle_alpha   120.432
_cell_angle_beta   117.178
_cell_angle_gamma   92.105
_symmetry_Int_Tables_number   1
_cell_volume   284.287
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.000  0.500  0.000  1.0
  Nb  Nb4  1  0.500  0.500  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.852  0.598  0.686  1.0
  O  O7  1  0.852  0.165  0.253  1.0
  O  O8  1  0.413  0.163  0.250  1.0
  O  O9  1  0.412  0.165  0.814  1.0
  O  O10  1  0.412  0.598  0.247  1.0
  O  O11  1  0.822  0.572  0.250  1.0
  O  O12  1  0.148  0.402  0.314  1.0
  O  O13  1  0.148  0.835  0.747  1.0
  O  O14  1  0.587  0.837  0.750  1.0
  O  O15  1  0.588  0.835  0.186  1.0
  O  O16  1  0.588  0.402  0.753  1.0
  O  O17  1  0.178  0.428  0.750  1.0
  F  F18  1  0.125  0.875  0.250  1.0
  F  F19  1  0.875  0.125  0.750  1.0
[/CIF]
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The material described by Ca2NbO6F crystallizes in the orthorhombic Imma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(2), four equivalent O(1), and two equivalent F(1) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(3), four equivalent O(1), and two equivalent F(1) atoms. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ca(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(2) and two equivalent Nb(1) atoms to form distorted OCa2Nb2 trigonal pyramids that share corners with two equivalent F(1)Ca4 tetrahedra, corners with four equivalent O(3)Ca2Nb2 trigonal pyramids, and  an edgeedge with one F(1)Ca4 tetrahedra. F(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form FCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with two equivalent O(3)Ca2Nb2 trigonal pyramids, and  an edgeedge with one O(3)Ca2Nb2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   7.341
_cell_length_c   7.341
_cell_angle_alpha   120.432
_cell_angle_beta   117.178
_cell_angle_gamma   92.105
_symmetry_Int_Tables_number   1
_cell_volume   284.287
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.000  0.500  0.000  1.0
  Nb  Nb4  1  0.500  0.500  0.000  1.0
  Nb  Nb5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.852  0.598  0.686  1.0
  O  O7  1  0.852  0.165  0.253  1.0
  O  O8  1  0.413  0.163  0.250  1.0
  O  O9  1  0.412  0.165  0.814  1.0
  O  O10  1  0.412  0.598  0.247  1.0
  O  O11  1  0.822  0.572  0.250  1.0
  O  O12  1  0.148  0.402  0.314  1.0
  O  O13  1  0.148  0.835  0.747  1.0
  O  O14  1  0.587  0.837  0.750  1.0
  O  O15  1  0.588  0.835  0.186  1.0
  O  O16  1  0.588  0.402  0.753  1.0
  O  O17  1  0.178  0.428  0.750  1.0
  F  F18  1  0.125  0.875  0.250  1.0
  F  F19  1  0.875  0.125  0.750  1.0
[/CIF]
.