data_Na5Hf2F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   8.5
_cell_angle_alpha   96.57
_cell_angle_beta   96.57
_cell_angle_gamma   50.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Hf2F13
_chemical_formula_sum   'Na5 Hf2 F13'
_cell_volume   273.51
_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  0.71  0.0  0.91  1.0
  Na  Na1  1  0.89  0.0  0.52  1.0
  Na  Na2  1  0.3  0.0  0.21  1.0
  Na  Na3  1  0.86  0.0  0.6  1.0
  Na  Na4  1  0.74  0.0  0.83  1.0
  Hf  Hf5  1  0.59  0.0  0.05  1.0
  Hf  Hf6  1  0.01  0.0  0.38  1.0
  F  F7  1  0.79  0.53  0.22  1.0
  F  F8  1  0.79  0.47  0.22  1.0
  F  F9  1  0.81  0.47  0.21  1.0
  F  F10  1  0.81  0.53  0.21  1.0
  F  F11  1  0.93  0.54  0.61  1.0
  F  F12  1  0.93  0.46  0.61  1.0
  F  F13  1  0.67  0.46  0.82  1.0
  F  F14  1  0.67  0.54  0.82  1.0
  F  F15  1  0.86  0.53  0.11  1.0
  F  F16  1  0.86  0.47  0.11  1.0
  F  F17  1  0.74  0.47  0.32  1.0
  F  F18  1  0.74  0.53  0.32  1.0
  F  F19  1  0.0  0.0  0.0  1.0

data_Na5Hf2F13
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   6.47
_cell_length_c   8.5
_cell_angle_alpha   96.57
_cell_angle_beta   90.0
_cell_angle_gamma   115.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Hf2F13
_chemical_formula_sum   'Na5 Hf2 F13'
_cell_volume   273.51
_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  0.0  0.11  0.48  1.0
  Na  Na1  1  0.0  0.14  0.4  1.0
  Na  Na2  1  0.0  0.26  0.17  1.0
  Na  Na3  1  0.0  0.29  0.09  1.0
  Na  Na4  1  0.0  0.7  0.79  1.0
  Hf  Hf5  1  0.0  0.41  0.95  1.0
  Hf  Hf6  1  0.0  0.99  0.62  1.0
  F  F7  1  0.0  0.0  0.0  1.0
  F  F8  1  0.46  0.53  0.39  1.0
  F  F9  1  0.46  0.79  0.18  1.0
  F  F10  1  0.47  0.6  0.89  1.0
  F  F11  1  0.47  0.72  0.68  1.0
  F  F12  1  0.47  0.66  0.79  1.0
  F  F13  1  0.47  0.68  0.78  1.0
  F  F14  1  0.53  0.72  0.79  1.0
  F  F15  1  0.53  0.74  0.78  1.0
  F  F16  1  0.53  0.67  0.89  1.0
  F  F17  1  0.53  0.79  0.68  1.0
  F  F18  1  0.54  0.6  0.39  1.0
  F  F19  1  0.54  0.87  0.18  1.0

Na Na Na Na Na Hf Hf F F F F F F F F F F F F F
Na5Hf2F13 crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted T-shaped geometry to one Na(5), one Hf(1), and one F(13) atom. The Na(1)-Na(5) bond length is 0.69 Å. The Na(1)-Hf(1) bond length is 1.53 Å. The Na(1)-F(13) bond length is 1.93 Å. In the second Na site, Na(2) is bonded in a distorted linear geometry to one Na(4) and one Hf(2) atom. The Na(2)-Na(4) bond length is 0.69 Å. The Na(2)-Hf(2) bond length is 1.53 Å. In the third Na site, Na(3) is bonded in a distorted pentagonal bipyramidal geometry to one Hf(1), one Hf(2), one F(1), one F(10), one F(12), one F(13), and one F(3) atom. The Na(3)-Hf(1) bond length is 2.45 Å. The Na(3)-Hf(2) bond length is 2.45 Å. The Na(3)-F(1) bond length is 2.67 Å. The Na(3)-F(10) bond length is 2.68 Å. The Na(3)-F(12) bond length is 2.68 Å. The Na(3)-F(13) bond length is 2.52 Å. The Na(3)-F(3) bond length is 2.67 Å. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one F(5), and one F(7) atom. The Na(4)-Na(5) bond length is 2.24 Å. The Na(4)-F(5) bond length is 2.75 Å. The Na(4)-F(7) bond length is 2.91 Å. In the fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one F(13), one F(5), and one F(7) atom. The Na(5)-F(13) bond length is 2.07 Å. The Na(5)-F(5) bond length is 2.91 Å. The Na(5)-F(7) bond length is 2.75 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), and one F(9) atom. The Hf(1)-F(9) bond length is 2.41 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one F(11) atom. The Hf(2)-F(11) bond length is 2.41 Å. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Na(3), one F(3), and one F(4) atom. The F(1)-F(3) bond length is 0.32 Å. The F(1)-F(4) bond length is 0.12 Å. In the second F site, F(2) is bonded in a single-bond geometry to one F(3) atom. The F(2)-F(3) bond length is 0.12 Å. In the third F site, F(3) is bonded in a distorted water-like geometry to one Na(3), one F(1), and one F(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one F(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one F(6) atom. The F(5)-F(6) bond length is 0.49 Å. In the sixth F site, F(6) is bonded in a single-bond geometry to one F(5) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one F(8) atom. The F(7)-F(8) bond length is 0.49 Å. In the eighth F site, F(8) is bonded in a single-bond geometry to one F(7) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Hf(1) and one F(10) atom. The F(9)-F(10) bond length is 0.45 Å. In the tenth F site, F(10) is bonded in a distorted single-bond geometry to one Na(3) and one F(9) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one Hf(2) and one F(12) atom. The F(11)-F(12) bond length is 0.45 Å. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Na(3) and one F(11) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one Na(5) atom.