The material structure described by Na3CaMg3AlF14 crystallizes in the trigonal R-3m space group. Na(1) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share edges with four equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Al(1)F6 octahedra, and edges with four equivalent Mg(1)F6 octahedra. Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(3) and six equivalent F(1) atoms. Mg(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MgF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-49°. Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra and edges with six equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent F sites. In the first F site, F(3) is bonded to three equivalent Na(1) and one Ca(1) atom to form FNa3Ca tetrahedra that share corners with four equivalent F(3)Na3Ca tetrahedra, corners with six equivalent F(1)NaCaMg2 tetrahedra, and edges with three equivalent F(1)NaCaMg2 tetrahedra. In the second F site, F(1) is bonded to one Na(1), one Ca(1), and two equivalent Mg(1) atoms to form distorted FNaCaMg2 tetrahedra that share corners with two equivalent F(3)Na3Ca tetrahedra, corners with eight equivalent F(1)NaCaMg2 tetrahedra,  an edgeedge with one F(3)Na3Ca tetrahedra, and edges with two equivalent F(1)NaCaMg2 tetrahedra. In the third F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Mg(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaMg3AlF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   59.777
_cell_angle_beta   59.777
_cell_angle_gamma   59.777
_symmetry_Int_Tables_number   1
_cell_volume   257.737
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.500  1.0
  Mg  Mg6  1  0.500  0.500  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.831  0.421  0.831  1.0
  F  F9  1  0.421  0.831  0.831  1.0
  F  F10  1  0.831  0.831  0.421  1.0
  F  F11  1  0.169  0.579  0.169  1.0
  F  F12  1  0.579  0.169  0.169  1.0
  F  F13  1  0.169  0.169  0.579  1.0
  F  F14  1  0.563  0.201  0.563  1.0
  F  F15  1  0.201  0.563  0.563  1.0
  F  F16  1  0.563  0.563  0.201  1.0
  F  F17  1  0.437  0.799  0.437  1.0
  F  F18  1  0.799  0.437  0.437  1.0
  F  F19  1  0.437  0.437  0.799  1.0
  F  F20  1  0.875  0.875  0.875  1.0
  F  F21  1  0.125  0.125  0.125  1.0
[/CIF]
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The material structure described by Na3CaMg3AlF14 crystallizes in the trigonal R-3m space group. Na(1) is bonded to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted NaF8 hexagonal bipyramids that share edges with four equivalent Na(1)F8 hexagonal bipyramids, edges with two equivalent Al(1)F6 octahedra, and edges with four equivalent Mg(1)F6 octahedra. Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(3) and six equivalent F(1) atoms. Mg(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MgF6 octahedra that share corners with two equivalent Al(1)F6 octahedra, corners with four equivalent Mg(1)F6 octahedra, and edges with four equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 39-49°. Al(1) is bonded to six equivalent F(2) atoms to form AlF6 octahedra that share corners with six equivalent Mg(1)F6 octahedra and edges with six equivalent Na(1)F8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are three inequivalent F sites. In the first F site, F(3) is bonded to three equivalent Na(1) and one Ca(1) atom to form FNa3Ca tetrahedra that share corners with four equivalent F(3)Na3Ca tetrahedra, corners with six equivalent F(1)NaCaMg2 tetrahedra, and edges with three equivalent F(1)NaCaMg2 tetrahedra. In the second F site, F(1) is bonded to one Na(1), one Ca(1), and two equivalent Mg(1) atoms to form distorted FNaCaMg2 tetrahedra that share corners with two equivalent F(3)Na3Ca tetrahedra, corners with eight equivalent F(1)NaCaMg2 tetrahedra,  an edgeedge with one F(3)Na3Ca tetrahedra, and edges with two equivalent F(1)NaCaMg2 tetrahedra. In the third F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Mg(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaMg3AlF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   59.777
_cell_angle_beta   59.777
_cell_angle_gamma   59.777
_symmetry_Int_Tables_number   1
_cell_volume   257.737
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.500  1.0
  Mg  Mg6  1  0.500  0.500  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.831  0.421  0.831  1.0
  F  F9  1  0.421  0.831  0.831  1.0
  F  F10  1  0.831  0.831  0.421  1.0
  F  F11  1  0.169  0.579  0.169  1.0
  F  F12  1  0.579  0.169  0.169  1.0
  F  F13  1  0.169  0.169  0.579  1.0
  F  F14  1  0.563  0.201  0.563  1.0
  F  F15  1  0.201  0.563  0.563  1.0
  F  F16  1  0.563  0.563  0.201  1.0
  F  F17  1  0.437  0.799  0.437  1.0
  F  F18  1  0.799  0.437  0.437  1.0
  F  F19  1  0.437  0.437  0.799  1.0
  F  F20  1  0.875  0.875  0.875  1.0
  F  F21  1  0.125  0.125  0.125  1.0
[/CIF]
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