The compound described by CaNb(O6F)2 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to twelve equivalent O(1) and four equivalent F(1) atoms to form CaO12F4 tetrahedra that share corners with four equivalent Ca(1)O12F4 tetrahedra and faces with four equivalent Nb(1)O12 cuboctahedra. Nb(1) is bonded to twelve equivalent O(1) atoms to form NbO12 cuboctahedra that share faces with four equivalent Ca(1)O12F4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Nb(1), and four equivalent O(1) atoms. F(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CaNb(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.596
_cell_length_b   7.596
_cell_length_c   7.596
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   309.968
_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  0.750  0.750  0.750  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  Nb  Nb3  1  0.250  0.250  0.250  1.0
  O  O4  1  0.522  0.522  0.188  1.0
  O  O5  1  0.768  0.188  0.522  1.0
  O  O6  1  0.188  0.768  0.522  1.0
  O  O7  1  0.522  0.188  0.522  1.0
  O  O8  1  0.982  0.228  0.562  1.0
  O  O9  1  0.228  0.228  0.562  1.0
  O  O10  1  0.522  0.522  0.768  1.0
  O  O11  1  0.188  0.522  0.768  1.0
  O  O12  1  0.228  0.562  0.228  1.0
  O  O13  1  0.982  0.562  0.228  1.0
  O  O14  1  0.768  0.522  0.188  1.0
  O  O15  1  0.228  0.982  0.228  1.0
  O  O16  1  0.562  0.982  0.228  1.0
  O  O17  1  0.522  0.768  0.522  1.0
  O  O18  1  0.562  0.228  0.982  1.0
  O  O19  1  0.228  0.228  0.982  1.0
  O  O20  1  0.188  0.522  0.522  1.0
  O  O21  1  0.522  0.188  0.768  1.0
  O  O22  1  0.768  0.522  0.522  1.0
  O  O23  1  0.522  0.768  0.188  1.0
  O  O24  1  0.228  0.562  0.982  1.0
  O  O25  1  0.562  0.228  0.228  1.0
  O  O26  1  0.228  0.982  0.562  1.0
  O  O27  1  0.982  0.228  0.228  1.0
  F  F28  1  0.875  0.875  0.875  1.0
  F  F29  1  0.375  0.875  0.875  1.0
  F  F30  1  0.875  0.375  0.875  1.0
  F  F31  1  0.875  0.875  0.375  1.0
[/CIF]
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The compound described by CaNb(O6F)2 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to twelve equivalent O(1) and four equivalent F(1) atoms to form CaO12F4 tetrahedra that share corners with four equivalent Ca(1)O12F4 tetrahedra and faces with four equivalent Nb(1)O12 cuboctahedra. Nb(1) is bonded to twelve equivalent O(1) atoms to form NbO12 cuboctahedra that share faces with four equivalent Ca(1)O12F4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Nb(1), and four equivalent O(1) atoms. F(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CaNb(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.596
_cell_length_b   7.596
_cell_length_c   7.596
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   309.968
_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  0.750  0.750  0.750  1.0
  Nb  Nb2  1  0.500  0.500  0.500  1.0
  Nb  Nb3  1  0.250  0.250  0.250  1.0
  O  O4  1  0.522  0.522  0.188  1.0
  O  O5  1  0.768  0.188  0.522  1.0
  O  O6  1  0.188  0.768  0.522  1.0
  O  O7  1  0.522  0.188  0.522  1.0
  O  O8  1  0.982  0.228  0.562  1.0
  O  O9  1  0.228  0.228  0.562  1.0
  O  O10  1  0.522  0.522  0.768  1.0
  O  O11  1  0.188  0.522  0.768  1.0
  O  O12  1  0.228  0.562  0.228  1.0
  O  O13  1  0.982  0.562  0.228  1.0
  O  O14  1  0.768  0.522  0.188  1.0
  O  O15  1  0.228  0.982  0.228  1.0
  O  O16  1  0.562  0.982  0.228  1.0
  O  O17  1  0.522  0.768  0.522  1.0
  O  O18  1  0.562  0.228  0.982  1.0
  O  O19  1  0.228  0.228  0.982  1.0
  O  O20  1  0.188  0.522  0.522  1.0
  O  O21  1  0.522  0.188  0.768  1.0
  O  O22  1  0.768  0.522  0.522  1.0
  O  O23  1  0.522  0.768  0.188  1.0
  O  O24  1  0.228  0.562  0.982  1.0
  O  O25  1  0.562  0.228  0.228  1.0
  O  O26  1  0.228  0.982  0.562  1.0
  O  O27  1  0.982  0.228  0.228  1.0
  F  F28  1  0.875  0.875  0.875  1.0
  F  F29  1  0.375  0.875  0.875  1.0
  F  F30  1  0.875  0.375  0.875  1.0
  F  F31  1  0.875  0.875  0.375  1.0
[/CIF]
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