data_Ba2Co2F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   14.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Co2F11
_chemical_formula_sum   'Ba6 Co6 F33'
_cell_volume   714.35
_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  0.41  0.19  0.48  1.0
  Ba  Ba1  1  0.3  0.13  0.69  1.0
  Ba  Ba2  1  0.14  0.07  0.05  1.0
  Ba  Ba3  1  0.46  0.45  0.97  1.0
  Ba  Ba4  1  0.24  0.65  0.26  1.0
  Ba  Ba5  1  0.9  0.36  0.77  1.0
  Co  Co6  1  0.19  0.45  0.49  1.0
  Co  Co7  1  0.56  0.12  0.28  1.0
  Co  Co8  1  0.42  0.52  0.57  1.0
  Co  Co9  1  0.17  0.36  0.06  1.0
  Co  Co10  1  0.48  0.97  0.85  1.0
  Co  Co11  1  0.64  0.42  0.77  1.0
  F  F12  1  0.63  0.38  0.24  1.0
  F  F13  1  0.21  0.73  0.2  1.0
  F  F14  1  0.84  0.42  0.95  1.0
  F  F15  1  0.96  0.3  0.92  1.0
  F  F16  1  0.94  0.85  0.57  1.0
  F  F17  1  0.94  0.98  0.53  1.0
  F  F18  1  0.48  0.06  0.21  1.0
  F  F19  1  0.72  0.29  0.95  1.0
  F  F20  1  0.95  0.15  0.28  1.0
  F  F21  1  0.54  0.88  0.24  1.0
  F  F22  1  0.56  0.87  0.64  1.0
  F  F23  1  0.99  0.81  0.67  1.0
  F  F24  1  0.26  0.39  0.1  1.0
  F  F25  1  0.97  0.71  0.19  1.0
  F  F26  1  0.03  0.46  0.82  1.0
  F  F27  1  0.12  0.3  0.49  1.0
  F  F28  1  0.75  0.61  0.95  1.0
  F  F29  1  0.54  0.21  0.96  1.0
  F  F30  1  0.65  0.77  0.72  1.0
  F  F31  1  0.17  0.76  0.53  1.0
  F  F32  1  0.02  0.53  0.43  1.0
  F  F33  1  0.3  0.81  0.62  1.0
  F  F34  1  0.18  0.09  0.9  1.0
  F  F35  1  0.98  0.47  0.53  1.0
  F  F36  1  0.92  0.14  0.67  1.0
  F  F37  1  0.57  0.62  1.0  1.0
  F  F38  1  0.67  0.2  0.78  1.0
  F  F39  1  0.88  0.42  0.01  1.0
  F  F40  1  0.71  0.04  0.58  1.0
  F  F41  1  0.33  0.93  0.0  1.0
  F  F42  1  0.79  0.34  0.24  1.0
  F  F43  1  0.74  0.54  0.24  1.0
  F  F44  1  0.86  0.15  0.29  1.0

data_Ba2Co2F11
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   14.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Co2F11
_chemical_formula_sum   'Ba6 Co6 F33'
_cell_volume   714.35
_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  0.14  0.07  0.05  1.0
  Ba  Ba1  1  0.24  0.65  0.26  1.0
  Ba  Ba2  1  0.3  0.13  0.69  1.0
  Ba  Ba3  1  0.41  0.19  0.48  1.0
  Ba  Ba4  1  0.46  0.45  0.97  1.0
  Ba  Ba5  1  0.9  0.36  0.77  1.0
  Co  Co6  1  0.17  0.36  0.06  1.0
  Co  Co7  1  0.19  0.45  0.49  1.0
  Co  Co8  1  0.42  0.52  0.57  1.0
  Co  Co9  1  0.48  0.97  0.85  1.0
  Co  Co10  1  0.56  0.12  0.28  1.0
  Co  Co11  1  0.64  0.42  0.77  1.0
  F  F12  1  0.02  0.53  0.43  1.0
  F  F13  1  0.03  0.46  0.82  1.0
  F  F14  1  0.12  0.3  0.49  1.0
  F  F15  1  0.17  0.76  0.53  1.0
  F  F16  1  0.18  0.09  0.9  1.0
  F  F17  1  0.21  0.73  0.2  1.0
  F  F18  1  0.26  0.39  0.1  1.0
  F  F19  1  0.3  0.81  0.62  1.0
  F  F20  1  0.33  0.93  0.0  1.0
  F  F21  1  0.48  0.06  0.21  1.0
  F  F22  1  0.54  0.21  0.96  1.0
  F  F23  1  0.54  0.88  0.24  1.0
  F  F24  1  0.56  0.87  0.64  1.0
  F  F25  1  0.57  0.62  1.0  1.0
  F  F26  1  0.63  0.38  0.24  1.0
  F  F27  1  0.65  0.77  0.72  1.0
  F  F28  1  0.67  0.2  0.78  1.0
  F  F29  1  0.71  0.04  0.58  1.0
  F  F30  1  0.72  0.29  0.95  1.0
  F  F31  1  0.74  0.54  0.24  1.0
  F  F32  1  0.75  0.61  0.95  1.0
  F  F33  1  0.79  0.34  0.24  1.0
  F  F34  1  0.84  0.42  0.95  1.0
  F  F35  1  0.86  0.15  0.29  1.0
  F  F36  1  0.88  0.42  0.01  1.0
  F  F37  1  0.92  0.14  0.67  1.0
  F  F38  1  0.94  0.85  0.57  1.0
  F  F39  1  0.94  0.98  0.53  1.0
  F  F40  1  0.95  0.15  0.28  1.0
  F  F41  1  0.96  0.3  0.92  1.0
  F  F42  1  0.97  0.71  0.19  1.0
  F  F43  1  0.98  0.47  0.53  1.0
  F  F44  1  0.99  0.81  0.67  1.0

Ba Ba Ba Ba Ba Ba Co Co Co Co Co Co 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
Ba2Co2F11 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Ba(2), one Co(2), one Co(3), one F(16), one F(20), one F(22), one F(29), and one F(6) atom. The Ba(1)-Ba(2) bond length is 3.02 Å. The Ba(1)-Co(2) bond length is 3.16 Å. The Ba(1)-Co(3) bond length is 2.79 Å. The Ba(1)-F(16) bond length is 2.78 Å. The Ba(1)-F(20) bond length is 2.92 Å. The Ba(1)-F(22) bond length is 3.20 Å. The Ba(1)-F(29) bond length is 3.32 Å. The Ba(1)-F(6) bond length is 3.18 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Ba(1), one Co(3), one F(12), one F(22), and one F(23) atom. The Ba(2)-Co(3) bond length is 3.17 Å. The Ba(2)-F(12) bond length is 2.40 Å. The Ba(2)-F(22) bond length is 2.60 Å. The Ba(2)-F(23) bond length is 3.15 Å. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one Co(4), one F(13), one F(14), one F(23), and one F(30) atom. The Ba(3)-Co(4) bond length is 2.18 Å. The Ba(3)-F(13) bond length is 2.31 Å. The Ba(3)-F(14) bond length is 3.03 Å. The Ba(3)-F(23) bond length is 2.15 Å. The Ba(3)-F(30) bond length is 2.24 Å. In the fourth Ba site, Ba(4) is bonded in a distorted single-bond geometry to one F(17), one F(18), one F(23), and one F(26) atom. The Ba(4)-F(17) bond length is 1.92 Å. The Ba(4)-F(18) bond length is 2.21 Å. The Ba(4)-F(23) bond length is 2.69 Å. The Ba(4)-F(26) bond length is 1.20 Å. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one F(10), one F(2), and one F(21) atom. The Ba(5)-F(10) bond length is 2.09 Å. The Ba(5)-F(2) bond length is 1.06 Å. The Ba(5)-F(21) bond length is 2.80 Å. In the sixth Ba site, Ba(6) is bonded in a 2-coordinate geometry to one F(15), one F(25), and one F(27) atom. The Ba(6)-F(15) bond length is 1.14 Å. The Ba(6)-F(25) bond length is 2.21 Å. The Ba(6)-F(27) bond length is 1.57 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Co(3), one F(16), one F(20), one F(21), and one F(24) atom. The Co(1)-Co(3) bond length is 1.96 Å. The Co(1)-F(16) bond length is 1.00 Å. The Co(1)-F(20) bond length is 2.55 Å. The Co(1)-F(21) bond length is 1.88 Å. The Co(1)-F(24) bond length is 1.77 Å. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one Ba(1), one F(1), one F(10), one F(31), one F(33), and one F(7) atom. The Co(2)-F(1) bond length is 1.88 Å. The Co(2)-F(10) bond length is 1.87 Å. The Co(2)-F(31) bond length is 1.84 Å. The Co(2)-F(33) bond length is 2.24 Å. The Co(2)-F(7) bond length is 1.13 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Co(1), one F(11), and one F(16) atom. The Co(3)-F(11) bond length is 2.51 Å. The Co(3)-F(16) bond length is 2.35 Å. In the fourth Co site, Co(4) is bonded in a single-bond geometry to one Ba(3), one F(13), and one F(4) atom. The Co(4)-F(13) bond length is 0.86 Å. The Co(4)-F(4) bond length is 2.43 Å. In the fifth Co site, Co(5) is bonded in a 3-coordinate geometry to one F(18), one F(27), and one F(30) atom. The Co(5)-F(18) bond length is 2.19 Å. The Co(5)-F(27) bond length is 1.96 Å. The Co(5)-F(30) bond length is 2.34 Å. In the sixth Co site, Co(6) is bonded in a distorted single-bond geometry to one F(27) atom. The Co(6)-F(27) bond length is 1.79 Å. There are thirty-three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(2), one F(31), and one F(32) atom. The F(1)-F(31) bond length is 1.45 Å. The F(1)-F(32) bond length is 1.03 Å. In the second F site, F(2) is bonded in a single-bond geometry to one Ba(5) and one F(14) atom. The F(2)-F(14) bond length is 1.79 Å. In the third F site, F(3) is bonded in a distorted water-like geometry to one F(28), one F(4), and one F(8) atom. The F(3)-F(28) bond length is 0.80 Å. The F(3)-F(4) bond length is 1.56 Å. The F(3)-F(8) bond length is 0.92 Å. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Co(4) and one F(3) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one F(12) and one F(6) atom. The F(5)-F(12) bond length is 1.50 Å. The F(5)-F(6) bond length is 1.17 Å. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Ba(1) and one F(5) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Co(2) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one F(18) and one F(3) atom. The F(8)-F(18) bond length is 1.21 Å. In the ninth F site, F(9) is bonded in a single-bond geometry to one F(33) atom. The F(9)-F(33) bond length is 0.68 Å. In the tenth F site, F(10) is bonded in a distorted water-like geometry to one Ba(5) and one Co(2) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Co(3), one F(19), one F(22), and one F(29) atom. The F(11)-F(19) bond length is 1.69 Å. The F(11)-F(22) bond length is 1.85 Å. The F(11)-F(29) bond length is 1.46 Å. In the twelfth F site, F(12) is bonded in a distorted water-like geometry to one Ba(2) and one F(5) atom. In the thirteenth F site, F(13) is bonded in a single-bond geometry to one Ba(3) and one Co(4) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(3), one F(2), and one F(32) atom. The F(14)-F(32) bond length is 1.77 Å. In the fifteenth F site, F(15) is bonded in a single-bond geometry to one Ba(6) atom. In the sixteenth F site, F(16) is bonded in a single-bond geometry to one Ba(1), one Co(1), and one Co(3) atom. In the seventeenth F site, F(17) is bonded in a 2-coordinate geometry to one Ba(4) and one F(26) atom. The F(17)-F(26) bond length is 1.50 Å. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Ba(4), one Co(5), and one F(8) atom. In the nineteenth F site, F(19) is bonded in a 1-coordinate geometry to one F(11) atom. In the twentieth F site, F(20) is bonded in a 3-coordinate geometry to one Ba(1), one Co(1), and one F(22) atom. The F(20)-F(22) bond length is 1.52 Å. In the twenty-first F site, F(21) is bonded in a 3-coordinate geometry to one Ba(5), one Co(1), and one F(24) atom. The F(21)-F(24) bond length is 1.44 Å. In the twenty-second F site, F(22) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one F(11), and one F(20) atom. In the twenty-third F site, F(23) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Ba(4) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one Co(1) and one F(21) atom. In the twenty-fifth F site, F(25) is bonded in a distorted single-bond geometry to one Ba(6) atom. In the twenty-sixth F site, F(26) is bonded in a single-bond geometry to one Ba(4) and one F(17) atom. In the twenty-seventh F site, F(27) is bonded in a 3-coordinate geometry to one Ba(6), one Co(5), and one Co(6) atom. In the twenty-eighth F site, F(28) is bonded in a distorted single-bond geometry to one F(3) atom. In the twenty-ninth F site, F(29) is bonded in a 2-coordinate geometry to one Ba(1) and one F(11) atom. In the thirtieth F site, F(30) is bonded in a bent 120 degrees geometry to one Ba(3) and one Co(5) atom. In the thirty-first F site, F(31) is bonded in a distorted single-bond geometry to one Co(2), one F(1), and one F(32) atom. The F(31)-F(32) bond length is 1.72 Å. In the thirty-second F site, F(32) is bonded in a 3-coordinate geometry to one F(1), one F(14), and one F(31) atom. In the thirty-third F site, F(33) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one F(9) atom.