data_Na2MgAlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   120.71
_cell_angle_beta   90.7
_cell_angle_gamma   118.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgAlF7
_chemical_formula_sum   'Na4 Mg2 Al2 F14'
_cell_volume   244.16
_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
  Na  Na18  1  0.73  0.46  0.79  1.0
  Na  Na19  1  0.27  0.46  0.79  1.0
  Na  Na20  1  0.0  0.92  0.0  1.0
  Na  Na21  1  0.0  0.0  0.0  1.0
  Mg  Mg16  1  0.73  0.46  0.21  1.0
  Mg  Mg17  1  0.73  0.54  0.79  1.0
  Al  Al0  1  0.0  0.0  0.58  1.0
  Al  Al1  1  0.46  0.0  0.0  1.0
  F  F2  1  0.32  0.8  0.06  1.0
  F  F3  1  0.68  0.8  0.06  1.0
  F  F4  1  0.0  0.38  0.94  1.0
  F  F5  1  0.0  0.04  0.97  1.0
  F  F6  1  0.32  0.12  0.06  1.0
  F  F7  1  0.15  0.04  0.48  1.0
  F  F8  1  0.46  0.04  0.61  1.0
  F  F9  1  0.0  0.88  0.97  1.0
  F  F10  1  0.15  0.8  0.52  1.0
  F  F11  1  0.32  0.88  0.1  1.0
  F  F12  1  0.46  0.88  0.61  1.0
  F  F13  1  0.46  0.54  0.64  1.0
  F  F14  1  0.15  0.12  0.52  1.0
  F  F15  1  0.78  0.12  0.52  1.0

data_Na2MgAlF7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.93
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   61.5
_cell_angle_beta   60.36
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgAlF7
_chemical_formula_sum   'Na4 Mg2 Al2 F14'
_cell_volume   244.16
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.0  0.0  0.08  1.0
  Na  Na2  1  0.21  0.27  0.33  1.0
  Na  Na3  1  0.21  0.73  0.33  1.0
  Mg  Mg4  1  0.21  0.73  0.25  1.0
  Mg  Mg5  1  0.79  0.73  0.75  1.0
  Al  Al6  1  -0.0  0.46  0.0  1.0
  Al  Al7  1  0.42  0.0  0.58  1.0
  F  F8  1  0.03  0.0  0.09  1.0
  F  F9  1  0.03  0.0  0.93  1.0
  F  F10  1  0.06  0.0  0.56  1.0
  F  F11  1  0.36  0.46  0.1  1.0
  F  F12  1  0.39  0.46  0.57  1.0
  F  F13  1  0.39  0.46  0.73  1.0
  F  F14  1  0.48  0.15  0.4  1.0
  F  F15  1  0.48  0.15  0.72  1.0
  F  F16  1  0.48  0.78  0.4  1.0
  F  F17  1  0.52  0.15  0.44  1.0
  F  F18  1  0.9  0.32  0.22  1.0
  F  F19  1  0.94  0.32  0.26  1.0
  F  F20  1  0.94  0.32  0.94  1.0
  F  F21  1  0.94  0.68  0.26  1.0

Na Na Na Na Mg Mg Al Al F F F F F F F F F F F F F F
Na2MgAlF7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 1-coordinate geometry to one Mg(1), one Mg(2), one F(14), one F(3), and one F(7) atom. The Na(1)-Mg(1) bond length is 2.94 Å. The Na(1)-Mg(2) bond length is 0.55 Å. The Na(1)-F(14) bond length is 2.36 Å. The Na(1)-F(3) bond length is 2.55 Å. The Na(1)-F(7) bond length is 2.15 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one F(1), one F(12), one F(13), one F(2), and one F(3) atom. The Na(2)-F(1) bond length is 2.01 Å. The Na(2)-F(12) bond length is 1.79 Å. The Na(2)-F(13) bond length is 1.86 Å. The Na(2)-F(2) bond length is 2.53 Å. The Na(2)-F(3) bond length is 2.15 Å. In the third Na site, Na(3) is bonded in a single-bond geometry to one F(2) and one F(8) atom. The Na(3)-F(2) bond length is 2.09 Å. The Na(3)-F(8) bond length is 0.27 Å. In the fourth Na site, Na(4) is bonded in a distorted single-bond geometry to one F(2) and one F(4) atom. The Na(4)-F(2) bond length is 2.16 Å. The Na(4)-F(4) bond length is 0.45 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Na(1), one Al(1), one Al(2), one F(3), one F(5), and one F(9) atom. The Mg(1)-Al(1) bond length is 2.76 Å. The Mg(1)-Al(2) bond length is 2.33 Å. The Mg(1)-F(3) bond length is 2.71 Å. The Mg(1)-F(5) bond length is 2.46 Å. The Mg(1)-F(9) bond length is 2.61 Å. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to one Na(1), one F(12), one F(2), and one F(8) atom. The Mg(2)-F(12) bond length is 2.15 Å. The Mg(2)-F(2) bond length is 2.04 Å. The Mg(2)-F(8) bond length is 1.84 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Mg(1), one F(13), one F(14), one F(6), and one F(9) atom. The Al(1)-F(13) bond length is 1.23 Å. The Al(1)-F(14) bond length is 2.20 Å. The Al(1)-F(6) bond length is 1.26 Å. The Al(1)-F(9) bond length is 1.98 Å. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Mg(1), one F(1), one F(10), one F(11), and one F(5) atom. The Al(2)-F(1) bond length is 1.55 Å. The Al(2)-F(10) bond length is 1.43 Å. The Al(2)-F(11) bond length is 2.40 Å. The Al(2)-F(5) bond length is 1.56 Å. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(2), one Al(2), and one F(10) atom. The F(1)-F(10) bond length is 0.47 Å. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Na(4), and one Mg(2) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), and one Mg(1) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Na(4) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Mg(1) and one Al(2) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Al(1) and one F(13) atom. The F(6)-F(13) bond length is 0.47 Å. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one F(11) atom. The F(7)-F(11) bond length is 1.15 Å. In the eighth F site, F(8) is bonded in a single-bond geometry to one Na(3) and one Mg(2) atom. In the ninth F site, F(9) is bonded in a 2-coordinate geometry to one Mg(1) and one Al(1) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Al(2) and one F(1) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Al(2) and one F(7) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Na(2) and one Mg(2) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Na(2), one Al(1), and one F(6) atom. In the fourteenth F site, F(14) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Al(1) atom.