The structure described by NaCaAlH2OF6 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 9-coordinate geometry to one F(1), one F(2), one F(4), one F(5), two equivalent F(3), and three equivalent F(6) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. 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. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a water-like geometry to one Ca(1), one Ca(2), one H(1), and one H(2) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ca(1), and one Al(1) atom. In the second F site, F(6) is bonded in a 1-coordinate geometry to three equivalent Na(1), one Ca(2), and one Al(1) atom. In the third F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one Al(1) atom. In the fourth F site, F(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one Al(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAlH2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.073
_cell_length_b   8.073
_cell_length_c   10.049
_cell_angle_alpha   62.774
_cell_angle_beta   62.774
_cell_angle_gamma   81.576
_symmetry_Int_Tables_number   1
_cell_volume   516.224
_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  0.739  0.494  0.008  1.0
  Na  Na1  1  0.494  0.739  0.508  1.0
  Na  Na2  1  0.506  0.261  0.492  1.0
  Na  Na3  1  0.261  0.506  0.992  1.0
  Ca  Ca4  1  0.078  0.922  0.750  1.0
  Ca  Ca5  1  0.922  0.078  0.250  1.0
  Ca  Ca6  1  0.679  0.321  0.750  1.0
  Ca  Ca7  1  0.321  0.679  0.250  1.0
  Al  Al8  1  0.399  0.152  0.256  1.0
  Al  Al9  1  0.152  0.399  0.756  1.0
  Al  Al10  1  0.848  0.601  0.244  1.0
  Al  Al11  1  0.601  0.848  0.744  1.0
  H  H12  1  0.773  0.006  0.024  1.0
  H  H13  1  0.006  0.773  0.524  1.0
  H  H14  1  0.688  0.916  0.957  1.0
  H  H15  1  0.916  0.688  0.457  1.0
  H  H16  1  0.994  0.227  0.476  1.0
  H  H17  1  0.227  0.994  0.976  1.0
  H  H18  1  0.084  0.312  0.543  1.0
  H  H19  1  0.312  0.084  0.043  1.0
  O  O20  1  0.773  0.020  0.922  1.0
  O  O21  1  0.020  0.773  0.422  1.0
  O  O22  1  0.980  0.227  0.578  1.0
  O  O23  1  0.227  0.980  0.078  1.0
  F  F24  1  0.587  0.087  0.717  1.0
  F  F25  1  0.087  0.587  0.217  1.0
  F  F26  1  0.350  0.830  0.800  1.0
  F  F27  1  0.830  0.350  0.300  1.0
  F  F28  1  0.332  0.061  0.480  1.0
  F  F29  1  0.061  0.332  0.980  1.0
  F  F30  1  0.458  0.244  0.031  1.0
  F  F31  1  0.244  0.458  0.531  1.0
  F  F32  1  0.155  0.154  0.795  1.0
  F  F33  1  0.154  0.155  0.295  1.0
  F  F34  1  0.392  0.398  0.730  1.0
  F  F35  1  0.398  0.392  0.230  1.0
  F  F36  1  0.913  0.413  0.783  1.0
  F  F37  1  0.413  0.913  0.283  1.0
  F  F38  1  0.170  0.650  0.700  1.0
  F  F39  1  0.650  0.170  0.200  1.0
  F  F40  1  0.939  0.668  0.020  1.0
  F  F41  1  0.668  0.939  0.520  1.0
  F  F42  1  0.756  0.542  0.469  1.0
  F  F43  1  0.542  0.756  0.969  1.0
  F  F44  1  0.846  0.845  0.705  1.0
  F  F45  1  0.845  0.846  0.205  1.0
  F  F46  1  0.602  0.608  0.770  1.0
  F  F47  1  0.608  0.602  0.270  1.0
[/CIF]
.
The structure described by NaCaAlH2OF6 crystallizes in the monoclinic C2/c space group. Na(1) is bonded in a 9-coordinate geometry to one F(1), one F(2), one F(4), one F(5), two equivalent F(3), and three equivalent F(6) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(2), two equivalent F(3), and two equivalent F(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(4), and two equivalent F(6) atoms. 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. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a water-like geometry to one Ca(1), one Ca(2), one H(1), and one H(2) atom. There are six inequivalent F sites. In the first F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ca(1), and one Al(1) atom. In the second F site, F(6) is bonded in a 1-coordinate geometry to three equivalent Na(1), one Ca(2), and one Al(1) atom. In the third F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one Al(1) atom. In the fourth F site, F(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one Al(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ca(1), and one Al(1) atom. In the sixth F site, F(4) is bonded in a 3-coordinate geometry to one Na(1), one Ca(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAlH2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.073
_cell_length_b   8.073
_cell_length_c   10.049
_cell_angle_alpha   62.774
_cell_angle_beta   62.774
_cell_angle_gamma   81.576
_symmetry_Int_Tables_number   1
_cell_volume   516.224
_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  0.739  0.494  0.008  1.0
  Na  Na1  1  0.494  0.739  0.508  1.0
  Na  Na2  1  0.506  0.261  0.492  1.0
  Na  Na3  1  0.261  0.506  0.992  1.0
  Ca  Ca4  1  0.078  0.922  0.750  1.0
  Ca  Ca5  1  0.922  0.078  0.250  1.0
  Ca  Ca6  1  0.679  0.321  0.750  1.0
  Ca  Ca7  1  0.321  0.679  0.250  1.0
  Al  Al8  1  0.399  0.152  0.256  1.0
  Al  Al9  1  0.152  0.399  0.756  1.0
  Al  Al10  1  0.848  0.601  0.244  1.0
  Al  Al11  1  0.601  0.848  0.744  1.0
  H  H12  1  0.773  0.006  0.024  1.0
  H  H13  1  0.006  0.773  0.524  1.0
  H  H14  1  0.688  0.916  0.957  1.0
  H  H15  1  0.916  0.688  0.457  1.0
  H  H16  1  0.994  0.227  0.476  1.0
  H  H17  1  0.227  0.994  0.976  1.0
  H  H18  1  0.084  0.312  0.543  1.0
  H  H19  1  0.312  0.084  0.043  1.0
  O  O20  1  0.773  0.020  0.922  1.0
  O  O21  1  0.020  0.773  0.422  1.0
  O  O22  1  0.980  0.227  0.578  1.0
  O  O23  1  0.227  0.980  0.078  1.0
  F  F24  1  0.587  0.087  0.717  1.0
  F  F25  1  0.087  0.587  0.217  1.0
  F  F26  1  0.350  0.830  0.800  1.0
  F  F27  1  0.830  0.350  0.300  1.0
  F  F28  1  0.332  0.061  0.480  1.0
  F  F29  1  0.061  0.332  0.980  1.0
  F  F30  1  0.458  0.244  0.031  1.0
  F  F31  1  0.244  0.458  0.531  1.0
  F  F32  1  0.155  0.154  0.795  1.0
  F  F33  1  0.154  0.155  0.295  1.0
  F  F34  1  0.392  0.398  0.730  1.0
  F  F35  1  0.398  0.392  0.230  1.0
  F  F36  1  0.913  0.413  0.783  1.0
  F  F37  1  0.413  0.913  0.283  1.0
  F  F38  1  0.170  0.650  0.700  1.0
  F  F39  1  0.650  0.170  0.200  1.0
  F  F40  1  0.939  0.668  0.020  1.0
  F  F41  1  0.668  0.939  0.520  1.0
  F  F42  1  0.756  0.542  0.469  1.0
  F  F43  1  0.542  0.756  0.969  1.0
  F  F44  1  0.846  0.845  0.705  1.0
  F  F45  1  0.845  0.846  0.205  1.0
  F  F46  1  0.602  0.608  0.770  1.0
  F  F47  1  0.608  0.602  0.270  1.0
[/CIF]
.