# generated using pymatgen data_B11H9C(Br3O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.15050300 _cell_length_b 10.51966000 _cell_length_c 19.29547528 _cell_angle_alpha 58.16360283 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B11H9C(Br3O2)2 _chemical_formula_sum 'B44 H36 C4 Br24 O16' _cell_volume 2095.29105279 _cell_formula_units_Z 4 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 B B0 1 0.56144800 0.80048200 0.02871500 1.0 B B1 1 0.93855200 0.80048200 0.52871500 1.0 B B2 1 0.43855200 0.19951800 0.97128500 1.0 B B3 1 0.06144800 0.19951800 0.47128500 1.0 B B4 1 0.56165100 0.63580200 0.03089100 1.0 B B5 1 0.93834900 0.63580200 0.53089100 1.0 B B6 1 0.43834900 0.36419800 0.96910900 1.0 B B7 1 0.06165100 0.36419800 0.46910900 1.0 B B8 1 0.58067500 0.49088800 0.12435800 1.0 B B9 1 0.91932500 0.49088800 0.62435800 1.0 B B10 1 0.41932500 0.50911200 0.87564200 1.0 B B11 1 0.08067500 0.50911200 0.37564200 1.0 B B12 1 0.59321500 0.56420200 0.18840200 1.0 B B13 1 0.90678500 0.56420200 0.68840200 1.0 B B14 1 0.40678500 0.43579800 0.81159800 1.0 B B15 1 0.09321500 0.43579800 0.31159800 1.0 B B16 1 0.57984100 0.75067800 0.12732800 1.0 B B17 1 0.92015900 0.75067800 0.62732800 1.0 B B18 1 0.42015900 0.24932200 0.87267200 1.0 B B19 1 0.07984100 0.24932200 0.37267200 1.0 B B20 1 0.67795000 0.75451900 0.99272300 1.0 B B21 1 0.82205000 0.75451900 0.49272300 1.0 B B22 1 0.32205000 0.24548100 0.00727700 1.0 B B23 1 0.17795000 0.24548100 0.50727700 1.0 B B24 1 0.69269000 0.55374000 0.05651400 1.0 B B25 1 0.80731000 0.55374000 0.55651400 1.0 B B26 1 0.30731000 0.44626000 0.94348600 1.0 B B27 1 0.19269000 0.44626000 0.44348600 1.0 B B28 1 0.71235600 0.50260300 0.16108500 1.0 B B29 1 0.78764400 0.50260300 0.66108500 1.0 B B30 1 0.28764400 0.49739700 0.83891500 1.0 B B31 1 0.21235600 0.49739700 0.33891500 1.0 B B32 1 0.71373600 0.67468400 0.16050500 1.0 B B33 1 0.78626400 0.67468400 0.66050500 1.0 B B34 1 0.28626400 0.32531600 0.83949500 1.0 B B35 1 0.21373600 0.32531600 0.33949500 1.0 B B36 1 0.69147300 0.82824800 0.05833800 1.0 B B37 1 0.80852700 0.82824800 0.55833800 1.0 B B38 1 0.30852700 0.17175200 0.94166200 1.0 B B39 1 0.19147300 0.17175200 0.44166200 1.0 B B40 1 0.77584600 0.67153100 0.07710800 1.0 B B41 1 0.72415400 0.67153100 0.57710800 1.0 B B42 1 0.22415400 0.32846900 0.92289200 1.0 B B43 1 0.27584600 0.32846900 0.42289200 1.0 H H44 1 0.01634900 0.98534600 0.18793000 1.0 H H45 1 0.48365100 0.98534600 0.68793000 1.0 H H46 1 0.98365100 0.01465400 0.81207000 1.0 H H47 1 0.51634900 0.01465400 0.31207000 1.0 H H48 1 0.06371500 0.98603000 0.26928400 1.0 H H49 1 0.43628500 0.98603000 0.76928400 1.0 H H50 1 0.93628500 0.01397000 0.73071600 1.0 H H51 1 0.56371500 0.01397000 0.23071600 1.0 H H52 1 0.01349800 0.14655700 0.18912400 1.0 H H53 1 0.48650200 0.14655700 0.68912400 1.0 H H54 1 0.98650200 0.85344300 0.81087600 1.0 H H55 1 0.51349800 0.85344300 0.31087600 1.0 H H56 1 0.98942800 0.86256100 0.12245500 1.0 H H57 1 0.51057200 0.86256100 0.62245500 1.0 H H58 1 0.01057200 0.13743900 0.87754500 1.0 H H59 1 0.48942800 0.13743900 0.37754500 1.0 H H60 1 0.11437000 0.90488800 0.12289900 1.0 H H61 1 0.38563000 0.90488800 0.62289900 1.0 H H62 1 0.88563000 0.09511200 0.87710100 1.0 H H63 1 0.61437000 0.09511200 0.37710100 1.0 H H64 1 0.22623300 0.91323700 0.31843600 1.0 H H65 1 0.27376700 0.91323700 0.81843600 1.0 H H66 1 0.77376700 0.08676300 0.68156400 1.0 H H67 1 0.72623300 0.08676300 0.18156400 1.0 H H68 1 0.16044400 0.95669000 0.37226700 1.0 H H69 1 0.33955600 0.95669000 0.87226700 1.0 H H70 1 0.83955600 0.04331000 0.62773300 1.0 H H71 1 0.66044400 0.04331000 0.12773300 1.0 H H72 1 0.01083300 0.35394000 0.08154000 1.0 H H73 1 0.48916700 0.35394000 0.58154000 1.0 H H74 1 0.98916700 0.64606000 0.91846000 1.0 H H75 1 0.51083300 0.64606000 0.41846000 1.0 H H76 1 0.98975200 0.37302600 0.15524600 1.0 H H77 1 0.51024800 0.37302600 0.65524600 1.0 H H78 1 0.01024800 0.62697400 0.84475400 1.0 H H79 1 0.48975200 0.62697400 0.34475400 1.0 C C80 1 0.51830800 0.64199700 0.10593800 1.0 C C81 1 0.98169200 0.64199700 0.60593800 1.0 C C82 1 0.48169200 0.35800300 0.89406200 1.0 C C83 1 0.01830800 0.35800300 0.39406200 1.0 Br Br84 1 0.72176100 0.87164200 0.87790300 1.0 Br Br85 1 0.77823900 0.87164200 0.37790300 1.0 Br Br86 1 0.27823900 0.12835800 0.12209700 1.0 Br Br87 1 0.22176100 0.12835800 0.62209700 1.0 Br Br88 1 0.75781800 0.43788000 0.01372200 1.0 Br Br89 1 0.74218200 0.43788000 0.51372200 1.0 Br Br90 1 0.24218200 0.56212000 0.98627800 1.0 Br Br91 1 0.25781800 0.56212000 0.48627800 1.0 Br Br92 1 0.79695800 0.32600400 0.24136400 1.0 Br Br93 1 0.70304200 0.32600400 0.74136400 1.0 Br Br94 1 0.20304200 0.67399600 0.75863600 1.0 Br Br95 1 0.29695800 0.67399600 0.25863600 1.0 Br Br96 1 0.79997500 0.69354400 0.24098700 1.0 Br Br97 1 0.70002500 0.69354400 0.74098700 1.0 Br Br98 1 0.20002500 0.30645600 0.75901300 1.0 Br Br99 1 0.29997500 0.30645600 0.25901300 1.0 Br Br100 1 0.75270700 0.03077700 0.01605100 1.0 Br Br101 1 0.74729300 0.03077700 0.51605100 1.0 Br Br102 1 0.24729300 0.96922300 0.98394900 1.0 Br Br103 1 0.25270700 0.96922300 0.48394900 1.0 Br Br104 1 0.93683000 0.69033600 0.05942000 1.0 Br Br105 1 0.56317000 0.69033600 0.55942000 1.0 Br Br106 1 0.06317000 0.30966400 0.94058000 1.0 Br Br107 1 0.43683000 0.30966400 0.44058000 1.0 O O108 1 0.00474900 0.03041200 0.22361200 1.0 O O109 1 0.49525100 0.03041200 0.72361200 1.0 O O110 1 0.99525100 0.96958800 0.77638800 1.0 O O111 1 0.50474900 0.96958800 0.27638800 1.0 O O112 1 0.04020400 0.91057000 0.14081600 1.0 O O113 1 0.45979600 0.91057000 0.64081600 1.0 O O114 1 0.95979600 0.08943000 0.85918400 1.0 O O115 1 0.54020400 0.08943000 0.35918400 1.0 O O116 1 0.15197700 0.92343700 0.33340200 1.0 O O117 1 0.34802300 0.92343700 0.83340200 1.0 O O118 1 0.84802300 0.07656300 0.66659800 1.0 O O119 1 0.65197700 0.07656300 0.16659800 1.0 O O120 1 0.03000100 0.31244800 0.13853000 1.0 O O121 1 0.46999900 0.31244800 0.63853000 1.0 O O122 1 0.96999900 0.68755200 0.86147000 1.0 O O123 1 0.53000100 0.68755200 0.36147000 1.0