data_NaYF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   7.19
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   120.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYF4
_chemical_formula_sum   'Na6 Y6 F24'
_cell_volume   454.69
_cell_formula_units_Z   6
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  0.99  0.76  0.64  1.0
  Na  Na1  1  0.08  0.17  0.83  1.0
  Na  Na2  1  0.05  0.02  0.06  1.0
  Na  Na3  1  1.0  0.82  0.47  1.0
  Na  Na4  1  0.97  0.42  0.87  1.0
  Na  Na5  1  0.98  0.37  0.69  1.0
  Y  Y6  1  0.98  0.02  0.24  1.0
  Y  Y7  1  0.0  0.41  0.5  1.0
  Y  Y8  1  0.0  0.17  0.01  1.0
  Y  Y9  1  1.0  0.6  0.44  1.0
  Y  Y10  1  0.02  0.59  0.22  1.0
  Y  Y11  1  0.98  0.78  0.73  1.0
  F  F12  1  0.49  0.37  0.05  1.0
  F  F13  1  0.58  0.79  0.16  1.0
  F  F14  1  0.34  0.39  0.81  1.0
  F  F15  1  0.35  0.79  0.88  1.0
  F  F16  1  0.35  0.05  0.36  1.0
  F  F17  1  0.34  0.77  0.35  1.0
  F  F18  1  0.56  0.4  0.39  1.0
  F  F19  1  0.47  0.81  0.28  1.0
  F  F20  1  0.13  0.4  0.28  1.0
  F  F21  1  0.26  0.79  0.26  1.0
  F  F22  1  0.33  0.4  0.1  1.0
  F  F23  1  0.32  0.8  0.04  1.0
  F  F24  1  0.72  0.03  0.0  1.0
  F  F25  1  0.72  0.73  0.99  1.0
  F  F26  1  0.96  0.03  0.12  1.0
  F  F27  1  0.92  0.77  0.12  1.0
  F  F28  1  0.32  0.41  0.58  1.0
  F  F29  1  0.32  0.14  0.59  1.0
  F  F30  1  0.24  0.4  0.48  1.0
  F  F31  1  0.1  0.78  0.51  1.0
  F  F32  1  0.7  0.16  0.23  1.0
  F  F33  1  0.69  0.46  0.22  1.0
  F  F34  1  0.94  0.16  0.34  1.0
  F  F35  1  0.9  0.42  0.34  1.0

data_NaYF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.05
_cell_length_b   7.19
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYF4
_chemical_formula_sum   'Na6 Y6 F24'
_cell_volume   454.69
_cell_formula_units_Z   6
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  0.1  0.58  0.13  1.0
  Na  Na1  1  0.24  0.83  0.17  1.0
  Na  Na2  1  0.28  0.63  0.31  1.0
  Na  Na3  1  0.35  0.24  0.36  1.0
  Na  Na4  1  0.53  0.18  0.53  1.0
  Na  Na5  1  0.99  0.98  0.94  1.0
  Y  Y6  1  0.25  0.22  0.27  1.0
  Y  Y7  1  0.5  0.59  0.5  1.0
  Y  Y8  1  0.55  0.4  0.56  1.0
  Y  Y9  1  0.74  0.98  0.76  1.0
  Y  Y10  1  0.8  0.41  0.78  1.0
  Y  Y11  1  0.99  0.83  0.99  1.0
  F  F12  1  0.01  0.21  0.74  1.0
  F  F13  1  0.17  0.6  0.61  1.0
  F  F14  1  0.19  0.19  0.72  1.0
  F  F15  1  0.22  0.6  0.9  1.0
  F  F16  1  0.28  0.2  0.96  1.0
  F  F17  1  0.42  0.21  0.84  1.0
  F  F18  1  0.44  0.63  0.95  1.0
  F  F19  1  0.47  0.84  0.77  1.0
  F  F20  1  0.47  0.54  0.78  1.0
  F  F21  1  0.47  0.21  0.12  1.0
  F  F22  1  0.53  0.61  0.19  1.0
  F  F23  1  0.56  0.58  0.66  1.0
  F  F24  1  0.59  0.84  0.66  1.0
  F  F25  1  0.6  0.22  0.49  1.0
  F  F26  1  0.72  0.97  1.0  1.0
  F  F27  1  0.72  0.27  0.01  1.0
  F  F28  1  0.73  0.86  0.41  1.0
  F  F29  1  0.74  0.59  0.42  1.0
  F  F30  1  0.76  0.6  0.52  1.0
  F  F31  1  0.81  0.23  0.88  1.0
  F  F32  1  0.84  0.97  0.88  1.0
  F  F33  1  0.85  0.6  0.72  1.0
  F  F34  1  0.98  0.95  0.64  1.0
  F  F35  1  0.99  0.23  0.65  1.0

Na Na Na Na Na Na Y Y Y Y Y Y F F F F F F F F F F F F F F F F F F F F F F F F
NaYF4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted linear geometry to one Y(6) and one F(20) atom. The Na(1)-Y(6) bond length is 1.09 Å. The Na(1)-F(20) bond length is 2.02 Å. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one Na(5), one Y(3), and one F(3) atom. The Na(2)-Na(5) bond length is 2.06 Å. The Na(2)-Y(3) bond length is 2.39 Å. The Na(2)-F(3) bond length is 2.37 Å. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one Y(3), one F(12), one F(13), and one F(15) atom. The Na(3)-Y(3) bond length is 1.21 Å. The Na(3)-F(12) bond length is 2.37 Å. The Na(3)-F(13) bond length is 1.78 Å. The Na(3)-F(15) bond length is 1.10 Å. In the fourth Na site, Na(4) is bonded in a single-bond geometry to one F(18), one F(20), and one F(8) atom. The Na(4)-F(18) bond length is 2.87 Å. The Na(4)-F(20) bond length is 0.64 Å. The Na(4)-F(8) bond length is 2.86 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one Na(2), one Na(6), one Y(3), one Y(6), one F(1), one F(11), and one F(3) atom. The Na(5)-Na(6) bond length is 2.14 Å. The Na(5)-Y(3) bond length is 2.44 Å. The Na(5)-Y(6) bond length is 3.10 Å. The Na(5)-F(1) bond length is 2.85 Å. The Na(5)-F(11) bond length is 2.60 Å. The Na(5)-F(3) bond length is 2.67 Å. In the sixth Na site, Na(6) is bonded in a single-bond geometry to one Na(5) and one F(3) atom. The Na(6)-F(3) bond length is 1.97 Å. There are six inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one F(10), one F(15), one F(2), one F(21), one F(23), and one F(5) atom. The Y(1)-F(10) bond length is 2.28 Å. The Y(1)-F(15) bond length is 1.39 Å. The Y(1)-F(2) bond length is 2.67 Å. The Y(1)-F(21) bond length is 1.95 Å. The Y(1)-F(23) bond length is 1.77 Å. The Y(1)-F(5) bond length is 1.97 Å. In the second Y site, Y(2) is bonded in a 3-coordinate geometry to one F(17), one F(18), one F(19), one F(24), and one F(7) atom. The Y(2)-F(17) bond length is 1.65 Å. The Y(2)-F(18) bond length is 2.57 Å. The Y(2)-F(19) bond length is 1.53 Å. The Y(2)-F(24) bond length is 1.65 Å. The Y(2)-F(7) bond length is 2.34 Å. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to one Na(2), one Na(3), one Na(5), one F(11), one F(13), and one F(15) atom. The Y(3)-F(11) bond length is 2.34 Å. The Y(3)-F(13) bond length is 1.95 Å. The Y(3)-F(15) bond length is 1.77 Å. In the fourth Y site, Y(4) is bonded in a 2-coordinate geometry to one F(19), one F(20), and one F(24) atom. The Y(4)-F(19) bond length is 1.92 Å. The Y(4)-F(20) bond length is 1.52 Å. The Y(4)-F(24) bond length is 1.67 Å. In the fifth Y site, Y(5) is bonded in a 2-coordinate geometry to one F(10), one F(16), one F(22), and one F(9) atom. The Y(5)-F(10) bond length is 1.92 Å. The Y(5)-F(16) bond length is 1.67 Å. The Y(5)-F(22) bond length is 2.23 Å. The Y(5)-F(9) bond length is 1.52 Å. In the sixth Y site, Y(6) is bonded in a water-like geometry to one Na(1), one Na(5), and one F(4) atom. The Y(6)-F(4) bond length is 2.07 Å. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Na(5) and one F(11) atom. The F(1)-F(11) bond length is 1.39 Å. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Y(1) and one F(12) atom. The F(2)-F(12) bond length is 1.50 Å. In the third F site, F(3) is bonded in a 1-coordinate geometry to one Na(2), one Na(5), and one Na(6) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one Y(6) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Y(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one F(10) and one F(8) atom. The F(6)-F(10) bond length is 0.98 Å. The F(6)-F(8) bond length is 1.42 Å. In the seventh F site, F(7) is bonded in a single-bond geometry to one Y(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Na(4), one F(10), and one F(6) atom. The F(8)-F(10) bond length is 1.13 Å. In the ninth F site, F(9) is bonded in a single-bond geometry to one Y(5) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Y(1), one Y(5), one F(6), and one F(8) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Na(5), one Y(3), and one F(1) atom. In the twelfth F site, F(12) is bonded in a distorted water-like geometry to one Na(3) and one F(2) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Na(3), one Y(3), and one F(15) atom. The F(13)-F(15) bond length is 1.43 Å. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one F(16) atom. The F(14)-F(16) bond length is 1.42 Å. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Na(3), one Y(1), one Y(3), and one F(13) atom. In the sixteenth F site, F(16) is bonded in a distorted single-bond geometry to one Y(5) and one F(14) atom. In the seventeenth F site, F(17) is bonded in a 2-coordinate geometry to one Y(2) and one F(19) atom. The F(17)-F(19) bond length is 0.98 Å. In the eighteenth F site, F(18) is bonded in a distorted water-like geometry to one Na(4) and one Y(2) atom. In the nineteenth F site, F(19) is bonded in a distorted single-bond geometry to one Y(2), one Y(4), and one F(17) atom. In the twentieth F site, F(20) is bonded in a distorted single-bond geometry to one Na(1), one Na(4), and one Y(4) atom. In the twenty-first F site, F(21) is bonded in a 2-coordinate geometry to one Y(1) and one F(23) atom. The F(21)-F(23) bond length is 1.43 Å. In the twenty-second F site, F(22) is bonded in a 2-coordinate geometry to one Y(5) and one F(24) atom. The F(22)-F(24) bond length is 1.42 Å. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Y(1) and one F(21) atom. In the twenty-fourth F site, F(24) is bonded in a 2-coordinate geometry to one Y(2), one Y(4), and one F(22) atom.