The crystal structure described by NaCaAlOF6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to one F(1), one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Al(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one O(1) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the second F site, F(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the third F site, F(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ca(1), and one Al(1) atom. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to one Na(1), one Ca(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_NaCaAlOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   5.614
_cell_length_c   16.412
_cell_angle_alpha   88.545
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.911
_cell_formula_units_Z   4
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
  Na  Na0  1  0.662  0.751  0.751  1.0
  Na  Na1  1  0.162  0.249  0.749  1.0
  Na  Na2  1  0.338  0.249  0.249  1.0
  Na  Na3  1  0.838  0.751  0.251  1.0
  Ca  Ca4  1  0.218  0.753  0.611  1.0
  Ca  Ca5  1  0.718  0.247  0.889  1.0
  Ca  Ca6  1  0.782  0.247  0.389  1.0
  Ca  Ca7  1  0.282  0.753  0.111  1.0
  Al  Al8  1  0.698  0.264  0.636  1.0
  Al  Al9  1  0.198  0.736  0.864  1.0
  Al  Al10  1  0.302  0.736  0.364  1.0
  Al  Al11  1  0.802  0.264  0.136  1.0
  O  O12  1  0.067  0.085  0.505  1.0
  O  O13  1  0.567  0.915  0.995  1.0
  O  O14  1  0.933  0.915  0.495  1.0
  O  O15  1  0.433  0.085  0.005  1.0
  F  F16  1  0.975  0.433  0.626  1.0
  F  F17  1  0.475  0.567  0.874  1.0
  F  F18  1  0.025  0.567  0.374  1.0
  F  F19  1  0.525  0.433  0.126  1.0
  F  F20  1  0.877  0.991  0.653  1.0
  F  F21  1  0.377  0.009  0.847  1.0
  F  F22  1  0.123  0.009  0.347  1.0
  F  F23  1  0.623  0.991  0.153  1.0
  F  F24  1  0.535  0.542  0.635  1.0
  F  F25  1  0.035  0.458  0.865  1.0
  F  F26  1  0.465  0.458  0.365  1.0
  F  F27  1  0.965  0.542  0.135  1.0
  F  F28  1  0.432  0.082  0.654  1.0
  F  F29  1  0.932  0.918  0.846  1.0
  F  F30  1  0.568  0.918  0.346  1.0
  F  F31  1  0.068  0.082  0.154  1.0
  F  F32  1  0.220  0.694  0.752  1.0
  F  F33  1  0.720  0.306  0.748  1.0
  F  F34  1  0.780  0.306  0.248  1.0
  F  F35  1  0.280  0.694  0.252  1.0
  F  F36  1  0.662  0.250  0.527  1.0
  F  F37  1  0.162  0.750  0.973  1.0
  F  F38  1  0.338  0.750  0.473  1.0
  F  F39  1  0.838  0.250  0.027  1.0
[/CIF]
.
The crystal structure described by NaCaAlOF6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to one F(1), one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Al(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one O(1) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the second F site, F(6) is bonded in a bent 150 degrees geometry to one Ca(1) and one Al(1) atom. In the third F site, F(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ca(1), and one Al(1) atom. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to one Na(1), one Ca(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_NaCaAlOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   5.614
_cell_length_c   16.412
_cell_angle_alpha   88.545
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.911
_cell_formula_units_Z   4
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
  Na  Na0  1  0.662  0.751  0.751  1.0
  Na  Na1  1  0.162  0.249  0.749  1.0
  Na  Na2  1  0.338  0.249  0.249  1.0
  Na  Na3  1  0.838  0.751  0.251  1.0
  Ca  Ca4  1  0.218  0.753  0.611  1.0
  Ca  Ca5  1  0.718  0.247  0.889  1.0
  Ca  Ca6  1  0.782  0.247  0.389  1.0
  Ca  Ca7  1  0.282  0.753  0.111  1.0
  Al  Al8  1  0.698  0.264  0.636  1.0
  Al  Al9  1  0.198  0.736  0.864  1.0
  Al  Al10  1  0.302  0.736  0.364  1.0
  Al  Al11  1  0.802  0.264  0.136  1.0
  O  O12  1  0.067  0.085  0.505  1.0
  O  O13  1  0.567  0.915  0.995  1.0
  O  O14  1  0.933  0.915  0.495  1.0
  O  O15  1  0.433  0.085  0.005  1.0
  F  F16  1  0.975  0.433  0.626  1.0
  F  F17  1  0.475  0.567  0.874  1.0
  F  F18  1  0.025  0.567  0.374  1.0
  F  F19  1  0.525  0.433  0.126  1.0
  F  F20  1  0.877  0.991  0.653  1.0
  F  F21  1  0.377  0.009  0.847  1.0
  F  F22  1  0.123  0.009  0.347  1.0
  F  F23  1  0.623  0.991  0.153  1.0
  F  F24  1  0.535  0.542  0.635  1.0
  F  F25  1  0.035  0.458  0.865  1.0
  F  F26  1  0.465  0.458  0.365  1.0
  F  F27  1  0.965  0.542  0.135  1.0
  F  F28  1  0.432  0.082  0.654  1.0
  F  F29  1  0.932  0.918  0.846  1.0
  F  F30  1  0.568  0.918  0.346  1.0
  F  F31  1  0.068  0.082  0.154  1.0
  F  F32  1  0.220  0.694  0.752  1.0
  F  F33  1  0.720  0.306  0.748  1.0
  F  F34  1  0.780  0.306  0.248  1.0
  F  F35  1  0.280  0.694  0.252  1.0
  F  F36  1  0.662  0.250  0.527  1.0
  F  F37  1  0.162  0.750  0.973  1.0
  F  F38  1  0.338  0.750  0.473  1.0
  F  F39  1  0.838  0.250  0.027  1.0
[/CIF]
.