data_Ba2YV2F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   13.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YV2F11
_chemical_formula_sum   'Ba6 Y3 V6 F33'
_cell_volume   756.64
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.67  0.34  0.17  1.0
  Ba  Ba1  1  0.47  0.6  0.22  1.0
  Ba  Ba2  1  0.3  0.04  0.77  1.0
  Ba  Ba3  1  0.12  0.63  0.62  1.0
  Ba  Ba4  1  0.4  0.54  0.02  1.0
  Ba  Ba5  1  0.96  0.51  0.57  1.0
  Y  Y6  1  0.08  0.89  0.33  1.0
  Y  Y7  1  0.45  0.98  0.12  1.0
  Y  Y8  1  0.47  0.91  0.72  1.0
  V  V9  1  0.09  0.85  0.18  1.0
  V  V10  1  0.29  0.09  0.96  1.0
  V  V11  1  0.9  0.31  0.35  1.0
  V  V12  1  0.42  0.52  0.97  1.0
  V  V13  1  0.74  0.49  0.75  1.0
  V  V14  1  0.5  0.4  0.58  1.0
  F  F15  1  0.9  0.6  0.37  1.0
  F  F16  1  0.26  0.85  0.81  1.0
  F  F17  1  0.04  0.35  0.97  1.0
  F  F18  1  0.03  0.96  0.9  1.0
  F  F19  1  0.36  1.0  0.44  1.0
  F  F20  1  0.93  0.48  0.64  1.0
  F  F21  1  0.9  0.57  0.3  1.0
  F  F22  1  0.61  0.03  0.84  1.0
  F  F23  1  0.03  0.98  0.04  1.0
  F  F24  1  0.69  0.36  0.01  1.0
  F  F25  1  0.07  0.25  0.5  1.0
  F  F26  1  0.99  0.94  0.57  1.0
  F  F27  1  0.31  0.12  0.2  1.0
  F  F28  1  0.19  0.43  0.15  1.0
  F  F29  1  0.92  0.83  0.8  1.0
  F  F30  1  0.15  0.55  0.21  1.0
  F  F31  1  0.02  0.04  0.46  1.0
  F  F32  1  0.72  0.11  0.61  1.0
  F  F33  1  0.74  0.52  0.45  1.0
  F  F34  1  0.7  0.95  0.41  1.0
  F  F35  1  0.61  0.85  0.06  1.0
  F  F36  1  0.91  0.61  0.35  1.0
  F  F37  1  0.9  0.74  0.75  1.0
  F  F38  1  0.36  0.29  0.26  1.0
  F  F39  1  0.59  0.31  0.21  1.0
  F  F40  1  0.55  0.91  0.64  1.0
  F  F41  1  0.6  0.37  0.61  1.0
  F  F42  1  0.05  0.94  0.99  1.0
  F  F43  1  0.23  0.91  0.78  1.0
  F  F44  1  0.65  0.4  0.85  1.0
  F  F45  1  0.39  0.38  0.24  1.0
  F  F46  1  0.55  0.56  0.86  1.0
  F  F47  1  0.65  0.04  0.39  1.0

data_Ba2YV2F11
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   13.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YV2F11
_chemical_formula_sum   'Ba6 Y3 V6 F33'
_cell_volume   756.64
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.12  0.63  0.62  1.0
  Ba  Ba1  1  0.3  0.04  0.77  1.0
  Ba  Ba2  1  0.4  0.54  0.02  1.0
  Ba  Ba3  1  0.47  0.6  0.22  1.0
  Ba  Ba4  1  0.67  0.34  0.17  1.0
  Ba  Ba5  1  0.96  0.51  0.57  1.0
  Y  Y6  1  0.08  0.89  0.33  1.0
  Y  Y7  1  0.45  0.98  0.12  1.0
  Y  Y8  1  0.47  0.91  0.72  1.0
  V  V9  1  0.09  0.85  0.18  1.0
  V  V10  1  0.29  0.09  0.96  1.0
  V  V11  1  0.42  0.52  0.97  1.0
  V  V12  1  0.5  0.4  0.58  1.0
  V  V13  1  0.74  0.49  0.75  1.0
  V  V14  1  0.9  0.31  0.35  1.0
  F  F15  1  0.02  0.04  0.46  1.0
  F  F16  1  0.03  0.98  0.04  1.0
  F  F17  1  0.03  0.96  0.9  1.0
  F  F18  1  0.04  0.35  0.97  1.0
  F  F19  1  0.05  0.94  0.99  1.0
  F  F20  1  0.07  0.25  0.5  1.0
  F  F21  1  0.15  0.55  0.21  1.0
  F  F22  1  0.19  0.43  0.15  1.0
  F  F23  1  0.23  0.91  0.78  1.0
  F  F24  1  0.26  0.85  0.81  1.0
  F  F25  1  0.31  0.12  0.2  1.0
  F  F26  1  0.36  1.0  0.44  1.0
  F  F27  1  0.36  0.29  0.26  1.0
  F  F28  1  0.39  0.38  0.24  1.0
  F  F29  1  0.55  0.91  0.64  1.0
  F  F30  1  0.55  0.56  0.86  1.0
  F  F31  1  0.59  0.31  0.21  1.0
  F  F32  1  0.6  0.37  0.61  1.0
  F  F33  1  0.61  0.85  0.06  1.0
  F  F34  1  0.61  0.03  0.84  1.0
  F  F35  1  0.65  0.04  0.39  1.0
  F  F36  1  0.65  0.4  0.85  1.0
  F  F37  1  0.69  0.36  0.01  1.0
  F  F38  1  0.7  0.95  0.41  1.0
  F  F39  1  0.72  0.11  0.61  1.0
  F  F40  1  0.74  0.52  0.45  1.0
  F  F41  1  0.9  0.57  0.3  1.0
  F  F42  1  0.9  0.6  0.37  1.0
  F  F43  1  0.9  0.74  0.75  1.0
  F  F44  1  0.91  0.61  0.35  1.0
  F  F45  1  0.92  0.83  0.8  1.0
  F  F46  1  0.93  0.48  0.64  1.0
  F  F47  1  0.99  0.94  0.57  1.0

Ba Ba Ba Ba Ba Ba Y Y Y V V V V V V F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
Ba2YV2F11 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one F(10), one F(25), and one F(7) atom. The Ba(1)-F(10) bond length is 2.23 Å. The Ba(1)-F(25) bond length is 0.82 Å. The Ba(1)-F(7) bond length is 2.54 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one F(14), one F(16), and one F(31) atom. The Ba(2)-F(14) bond length is 2.25 Å. The Ba(2)-F(16) bond length is 2.44 Å. The Ba(2)-F(31) bond length is 1.54 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one F(29) and one F(4) atom. The Ba(3)-F(29) bond length is 0.91 Å. The Ba(3)-F(4) bond length is 2.61 Å. In the fourth Ba site, Ba(4) is bonded in a single-bond geometry to one F(12) and one F(6) atom. The Ba(4)-F(12) bond length is 3.22 Å. The Ba(4)-F(6) bond length is 1.43 Å. In the fifth Ba site, Ba(5) is bonded in a distorted single-bond geometry to one V(4), one F(14), one F(21), and one F(3) atom. The Ba(5)-V(4) bond length is 0.67 Å. The Ba(5)-F(14) bond length is 2.27 Å. The Ba(5)-F(21) bond length is 2.22 Å. The Ba(5)-F(3) bond length is 2.57 Å. In the sixth Ba site, Ba(6) is bonded in a single-bond geometry to one F(11), one F(18), one F(19), and one F(6) atom. The Ba(6)-F(11) bond length is 2.78 Å. The Ba(6)-F(18) bond length is 2.80 Å. The Ba(6)-F(19) bond length is 2.40 Å. The Ba(6)-F(6) bond length is 1.04 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one V(1), one F(1), one F(13), one F(17), one F(22), one F(24), one F(5), and one F(7) atom. The Y(1)-V(1) bond length is 2.05 Å. The Y(1)-F(1) bond length is 2.12 Å. The Y(1)-F(13) bond length is 2.52 Å. The Y(1)-F(17) bond length is 2.37 Å. The Y(1)-F(22) bond length is 1.99 Å. The Y(1)-F(24) bond length is 3.01 Å. The Y(1)-F(5) bond length is 2.51 Å. The Y(1)-F(7) bond length is 2.24 Å. In the second Y site, Y(2) is bonded in a distorted linear geometry to one F(13) and one F(21) atom. The Y(2)-F(13) bond length is 2.22 Å. The Y(2)-F(21) bond length is 2.13 Å. In the third Y site, Y(3) is bonded in a 1-coordinate geometry to one F(18), one F(2), one F(26), and one F(8) atom. The Y(3)-F(18) bond length is 2.38 Å. The Y(3)-F(2) bond length is 1.98 Å. The Y(3)-F(26) bond length is 1.22 Å. The Y(3)-F(8) bond length is 1.98 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Y(1), one F(13), one F(16), one F(7), and one F(9) atom. The V(1)-F(13) bond length is 2.00 Å. The V(1)-F(16) bond length is 2.73 Å. The V(1)-F(7) bond length is 2.57 Å. The V(1)-F(9) bond length is 2.30 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one F(28) and one F(4) atom. The V(2)-F(28) bond length is 1.76 Å. The V(2)-F(4) bond length is 1.95 Å. In the third V site, V(3) is bonded in a 5-coordinate geometry to one F(1), one F(11), one F(16), one F(33), and one F(7) atom. The V(3)-F(1) bond length is 2.31 Å. The V(3)-F(11) bond length is 2.66 Å. The V(3)-F(16) bond length is 2.79 Å. The V(3)-F(33) bond length is 2.10 Å. The V(3)-F(7) bond length is 2.25 Å. In the fourth V site, V(4) is bonded in a distorted bent 150 degrees geometry to one Ba(5), one F(3), and one F(32) atom. The V(4)-F(3) bond length is 2.57 Å. The V(4)-F(32) bond length is 1.84 Å. In the fifth V site, V(5) is bonded in a 4-coordinate geometry to one F(23), one F(27), one F(30), and one F(6) atom. The V(5)-F(23) bond length is 1.73 Å. The V(5)-F(27) bond length is 2.24 Å. The V(5)-F(30) bond length is 1.54 Å. The V(5)-F(6) bond length is 2.21 Å. In the sixth V site, V(6) is bonded in a single-bond geometry to one F(19) and one F(27) atom. The V(6)-F(19) bond length is 2.38 Å. The V(6)-F(27) bond length is 1.00 Å. There are thirty-three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Y(1), one V(3), one F(19), and one F(22) atom. The F(1)-F(19) bond length is 1.61 Å. The F(1)-F(22) bond length is 0.25 Å. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Y(3) and one F(29) atom. The F(2)-F(29) bond length is 0.72 Å. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Ba(5) and one V(4) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Ba(3), one V(2), one F(15), and one F(28) atom. The F(4)-F(15) bond length is 1.65 Å. The F(4)-F(28) bond length is 1.26 Å. 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 Ba(4), one Ba(6), and one V(5) atom. In the seventh F site, F(7) is bonded in a 5-coordinate geometry to one Ba(1), one Y(1), one V(1), one V(3), and one F(22) atom. The F(7)-F(22) bond length is 0.79 Å. In the eighth F site, F(8) is bonded in a single-bond geometry to one Y(3) atom. In the ninth F site, F(9) is bonded in a distorted bent 120 degrees geometry to one V(1) and one F(28) atom. The F(9)-F(28) bond length is 0.86 Å. In the tenth F site, F(10) is bonded in a single-bond geometry to one Ba(1) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(6), one V(3), and one F(17) atom. The F(11)-F(17) bond length is 1.61 Å. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Ba(4) and one F(17) atom. The F(12)-F(17) bond length is 1.67 Å. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), one V(1), and one F(24) atom. The F(13)-F(24) bond length is 1.44 Å. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(5), and one F(16) atom. The F(14)-F(16) bond length is 1.45 Å. In the fifteenth F site, F(15) is bonded in a distorted bent 150 degrees geometry to one F(23) and one F(4) atom. The F(15)-F(23) bond length is 1.00 Å. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Ba(2), one V(1), one V(3), and one F(14) atom. In the seventeenth F site, F(17) is bonded in a 3-coordinate geometry to one Y(1), one F(11), and one F(12) atom. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Ba(6), one Y(3), and one F(26) atom. The F(18)-F(26) bond length is 1.59 Å. In the nineteenth F site, F(19) is bonded in a T-shaped geometry to one Ba(6), one V(6), and one F(1) atom. In the twentieth F site, F(20) is bonded in a single-bond geometry to one F(33) atom. The F(20)-F(33) bond length is 1.00 Å. In the twenty-first F site, F(21) is bonded in a distorted water-like geometry to one Ba(5) and one Y(2) atom. In the twenty-second F site, F(22) is bonded in a distorted trigonal planar geometry to one Y(1), one F(1), and one F(7) atom. In the twenty-third F site, F(23) is bonded in a 1-coordinate geometry to one V(5) and one F(15) atom. In the twenty-fourth F site, F(24) is bonded in a 2-coordinate geometry to one Y(1), one F(13), and one F(31) atom. The F(24)-F(31) bond length is 0.68 Å. In the twenty-fifth F site, F(25) is bonded in a single-bond geometry to one Ba(1) atom. In the twenty-sixth F site, F(26) is bonded in a single-bond geometry to one Y(3) and one F(18) atom. In the twenty-seventh F site, F(27) is bonded in a distorted single-bond geometry to one V(5) and one V(6) atom. In the twenty-eighth F site, F(28) is bonded in a 3-coordinate geometry to one V(2), one F(4), and one F(9) atom. In the twenty-ninth F site, F(29) is bonded in a distorted single-bond geometry to one Ba(3) and one F(2) atom. In the thirtieth F site, F(30) is bonded in a single-bond geometry to one V(5) atom. In the thirty-first F site, F(31) is bonded in a distorted linear geometry to one Ba(2) and one F(24) atom. In the thirty-second F site, F(32) is bonded in a single-bond geometry to one V(4) atom. In the thirty-third F site, F(33) is bonded in a water-like geometry to one V(3) and one F(20) atom.