data_c_dft_rank_01 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.590843 _cell_length_b 8.289210 _cell_length_c 8.827235 _cell_angle_alpha 90.401483 _cell_angle_beta 78.051543 _cell_angle_gamma 97.720607 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 2.151747 0.711883 -1.098971 O1_0 O 2.272370 0.735056 -0.978849 O2_0 O 1.930144 0.651489 -1.063360 C1_0 C 2.204029 0.901966 -1.231531 C2_0 C 2.295971 0.598034 -1.268469 S2_0 S 2.348253 0.788117 -1.401029 Br1_0 Br 1.952489 0.963387 -1.272949 Br2_0 Br 2.383426 1.072069 -1.160756 Br3_0 Br 2.116574 0.427931 -1.339244 Br4_0 Br 2.547511 0.536613 -1.227051 O3_0 O 2.227630 0.764944 -1.521151 O4_0 O 2.569856 0.848511 -1.436640 data_c_dft_rank_02 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.700873 _cell_length_b 12.107274 _cell_length_c 11.973947 _cell_angle_alpha 90.000000 _cell_angle_beta 81.693722 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.342867 0.686141 0.344584 O1_0 O 0.374628 0.574483 0.381922 O2_0 O 0.408219 0.780945 0.403272 C1_0 C 0.428234 0.699468 0.185344 C2_0 C 0.071766 0.699468 0.314656 S2_0 S 0.157133 0.686141 0.155416 Br1_0 Br 0.533536 0.842911 0.149241 Br2_0 Br 0.594099 0.579569 0.124919 Br3_0 Br -0.033535 0.842911 0.350759 Br4_0 Br -0.094099 0.579569 0.375081 O3_0 O 0.091781 0.780945 0.096728 O4_0 O 0.125372 0.574483 0.118078 data_c_dft_rank_03 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.711574 _cell_length_b 6.524967 _cell_length_c 11.964864 _cell_angle_alpha 87.185236 _cell_angle_beta 96.407201 _cell_angle_gamma 115.521249 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.783987 0.109215 0.157060 O1_0 O 0.633414 -0.111461 0.111185 O2_0 O 0.789098 0.317058 0.106115 C1_0 C 0.774122 0.113897 0.316603 C2_0 C 1.077943 0.128768 0.186325 S2_0 S 1.067615 0.132320 0.345666 Br1_0 Br 0.760795 0.381726 0.364071 Br2_0 Br 0.554181 -0.163079 0.368234 Br3_0 Br 1.295127 0.405730 0.133024 Br4_0 Br 1.094020 -0.139154 0.140701 O3_0 O 1.219209 0.352537 0.391834 O4_0 O 1.063378 -0.076080 0.395586 data_c_dft_rank_04 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.709602 _cell_length_b 6.523038 _cell_length_c 11.962637 _cell_angle_alpha 87.193504 _cell_angle_beta 83.592765 _cell_angle_gamma 64.504080 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.432452 0.132306 0.345682 O1_0 O 0.280867 0.352527 0.391863 O2_0 O 0.436608 -0.076124 0.395591 C1_0 C 0.422132 0.128741 0.186293 C2_0 C 0.725967 0.113938 0.316623 S2_0 S 0.716103 0.109221 0.157024 Br1_0 Br 0.405940 -0.139238 0.140673 Br2_0 Br 0.204964 0.405707 0.133017 Br3_0 Br 0.945896 -0.163057 0.368242 Br4_0 Br 0.739360 0.381844 0.364097 O3_0 O 0.866668 -0.111480 0.111149 O4_0 O 0.711129 0.317069 0.106099 data_c_dft_rank_05 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.887518 _cell_length_b 6.686080 _cell_length_c 14.883116 _cell_angle_alpha 90.000000 _cell_angle_beta 52.789463 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.646152 0.748703 1.833929 O1_0 O 0.502049 0.689550 1.884168 O2_0 O 0.717223 0.684868 1.880774 C1_0 C 0.765450 0.704893 1.674174 C2_0 C 0.669891 1.030081 1.804511 S2_0 S 0.794378 0.986544 1.644482 Br1_0 Br 0.934895 0.569563 1.625880 Br2_0 Br 0.664895 0.591594 1.624553 Br3_0 Br 0.763796 1.150706 1.858511 Br4_0 Br 0.498472 1.155887 1.851742 O3_0 O 0.937496 1.040651 1.599348 O4_0 O 0.729960 1.055564 1.593053 data_c_dft_rank_06 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.622068 _cell_length_b 11.907653 _cell_length_c 6.706950 _cell_angle_alpha 90.000000 _cell_angle_beta 63.641394 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S -0.877735 0.214051 0.946022 O1_0 O -0.666602 0.261865 0.920238 O2_0 O -1.092545 0.262606 1.096544 C1_0 C -0.871600 0.185347 0.662419 C2_0 C -0.878833 0.054737 0.988967 S2_0 S -0.874633 0.025958 0.705986 Br1_0 Br -1.139021 0.235483 0.651013 Br2_0 Br -0.597867 0.236096 0.424292 Br3_0 Br -1.152670 0.006914 1.231594 Br4_0 Br -0.609497 0.003996 0.995530 O3_0 O -1.086849 -0.021350 0.734268 O4_0 O -0.661106 -0.022780 0.553416 data_c_dft_rank_07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.702167 _cell_length_b 6.618915 _cell_length_c 12.326365 _cell_angle_alpha 99.507321 _cell_angle_beta 96.291692 _cell_angle_gamma 116.673460 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.716690 -0.046464 -0.342241 O1_0 O 0.542770 -0.284341 -0.392960 O2_0 O 0.729026 0.145179 -0.388383 C1_0 C 0.738214 0.026917 -0.182572 C2_0 C 1.011977 -0.027487 -0.312697 S2_0 S 1.037851 0.056933 -0.153446 Br1_0 Br 0.741629 0.316063 -0.130414 Br2_0 Br 0.521646 -0.228972 -0.135345 Br3_0 Br 1.233069 0.218293 -0.364449 Br4_0 Br 0.996282 -0.323990 -0.359403 O3_0 O 1.205546 0.299370 -0.107614 O4_0 O 1.040198 -0.124992 -0.103119 data_c_dft_rank_08 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.727206 _cell_length_b 7.006093 _cell_length_c 12.550267 _cell_angle_alpha 72.322665 _cell_angle_beta 78.998248 _cell_angle_gamma 57.861286 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.018819 1.290326 -0.346288 O1_0 O 0.092185 1.094781 -0.391998 O2_0 O -0.164196 1.522318 -0.396208 C1_0 C -0.038822 1.214750 -0.187782 C2_0 C 0.288131 1.290549 -0.317506 S2_0 S 0.237283 1.203093 -0.158582 Br1_0 Br -0.317293 1.463657 -0.140915 Br2_0 Br -0.015744 0.918186 -0.136372 Br3_0 Br 0.249748 1.592947 -0.364306 Br4_0 Br 0.571806 1.054811 -0.369876 O3_0 O 0.175067 1.388797 -0.107827 O4_0 O 0.415198 0.965486 -0.112993 data_c_dft_rank_09 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.720282 _cell_length_b 6.493756 _cell_length_c 12.481826 _cell_angle_alpha 98.456338 _cell_angle_beta 80.387415 _cell_angle_gamma 65.123036 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 1.326850 -1.181329 0.344355 O1_0 O 1.170753 -0.935098 0.387927 O2_0 O 1.306175 -1.357512 0.397501 C1_0 C 1.366814 -1.272861 0.186117 C2_0 C 1.633186 -1.227139 0.313883 S2_0 S 1.673150 -1.318671 0.155645 Br1_0 Br 1.351141 -1.559614 0.144666 Br2_0 Br 1.176860 -1.024910 0.129751 Br3_0 Br 1.823140 -1.475090 0.370249 Br4_0 Br 1.648859 -0.940386 0.355334 O3_0 O 1.829247 -1.564902 0.112073 O4_0 O 1.693825 -1.142488 0.102499 data_c_dft_rank_10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.353595 _cell_length_b 7.011303 _cell_length_c 24.575767 _cell_angle_alpha 90.000000 _cell_angle_beta 102.601684 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.539668 -0.273992 0.330353 O1_0 O 0.431687 -0.174117 0.302505 O2_0 O 0.573293 -0.456133 0.310522 C1_0 C 0.676744 -0.109425 0.344437 C2_0 C 0.551021 -0.285743 0.409320 S2_0 S 0.695382 -0.135927 0.423531 Br1_0 Br 0.809424 -0.215207 0.318834 Br2_0 Br 0.635913 0.145607 0.321143 Br3_0 Br 0.578752 -0.539161 0.436854 Br4_0 Br 0.421752 -0.154312 0.431059 O3_0 O 0.799336 -0.254334 0.445740 O4_0 O 0.676475 0.044736 0.448848 data_c_tmff_rank_01 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.598579 _cell_length_b 8.228505 _cell_length_c 8.802951 _cell_angle_alpha 92.713402 _cell_angle_beta 78.128746 _cell_angle_gamma 95.814222 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 2.145639 0.715451 -1.100738 O1_0 O 2.256091 0.742287 -0.974634 O2_0 O 1.927819 0.656797 -1.076107 C1_0 C 2.197503 0.900794 -1.230205 C2_0 C 2.302497 0.599206 -1.269795 S2_0 S 2.354361 0.784549 -1.399262 Br1_0 Br 1.949982 0.965965 -1.279271 Br2_0 Br 2.364482 1.076035 -1.154581 Br3_0 Br 2.135518 0.423965 -1.345419 Br4_0 Br 2.550018 0.534035 -1.220729 O3_0 O 2.243909 0.757713 -1.525366 O4_0 O 2.572181 0.843203 -1.423893 data_c_tmff_rank_02 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.494073 _cell_length_b 11.878277 _cell_length_c 12.310894 _cell_angle_alpha 90.000000 _cell_angle_beta 79.218924 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.343581 0.687547 0.341856 O1_0 O 0.392522 0.581696 0.389072 O2_0 O 0.393063 0.794844 0.385911 C1_0 C 0.435850 0.686858 0.185278 C2_0 C 0.064150 0.686858 0.314722 S2_0 S 0.156419 0.687547 0.158144 Br1_0 Br 0.581004 0.821012 0.131691 Br2_0 Br 0.582431 0.552628 0.133228 Br3_0 Br -0.081004 0.821012 0.368309 Br4_0 Br -0.082431 0.552628 0.366772 O3_0 O 0.106937 0.794844 0.114089 O4_0 O 0.107478 0.581696 0.110928 data_c_tmff_rank_03 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 6.328070 _cell_length_b 11.861272 _cell_length_c 6.377790 _cell_angle_alpha 90.000000 _cell_angle_beta 87.811405 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S -0.635554 0.750000 0.746093 O1_0 O -0.556014 0.643260 0.818521 O2_0 O -0.556014 0.856740 0.818521 C1_0 C -0.649331 0.750000 0.448690 C2_0 C -0.936439 0.750000 0.758055 S2_0 S -0.950216 0.750000 0.460652 Br1_0 Br -0.534466 0.884287 0.325847 Br2_0 Br -0.534466 0.615713 0.325847 Br3_0 Br -1.051304 0.884287 0.880898 Br4_0 Br -1.051304 0.615713 0.880898 O3_0 O -1.029755 0.856740 0.388225 O4_0 O -1.029755 0.643260 0.388225 data_c_tmff_rank_04 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F 2 2 2' _symmetry_Int_Tables_number 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 -x,y+1/2,-z+1/2 8 x,-y+1/2,-z+1/2 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 -x+1/2,y,-z+1/2 12 x+1/2,-y,-z+1/2 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 -x+1/2,y+1/2,-z 16 x+1/2,-y+1/2,-z _cell_length_a 12.713678 _cell_length_b 12.713678 _cell_length_c 23.710575 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.326435 -0.076435 0.125000 O1_0 O 0.365173 -0.115173 0.071612 O2_0 O 0.365173 -0.115173 0.178388 C1_0 C 0.323161 0.073161 0.125000 C2_0 C 0.176839 -0.073161 0.125000 S2_0 S 0.173565 0.076435 0.125000 Br1_0 Br 0.381448 0.131448 0.192175 Br2_0 Br 0.381448 0.131448 0.057825 Br3_0 Br 0.118552 -0.131448 0.192175 Br4_0 Br 0.118552 -0.131448 0.057825 O3_0 O 0.134827 0.115173 0.178388 O4_0 O 0.134827 0.115173 0.071612 data_c_tmff_rank_05 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 6.350754 _cell_length_b 6.358268 _cell_length_c 23.720909 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000023 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.345861 -0.401680 -0.124643 O1_0 O 0.266460 -0.479994 -0.177723 O2_0 O 0.269048 -0.477055 -0.070992 C1_0 C 0.645384 -0.397378 -0.125093 C2_0 C 0.354616 -0.102624 -0.125093 S2_0 S 0.654140 -0.098322 -0.124643 Br1_0 Br 0.762715 -0.516555 -0.058339 Br2_0 Br 0.759903 -0.512977 -0.192626 Br3_0 Br 0.237285 0.016553 -0.058339 Br4_0 Br 0.240097 0.012975 -0.192626 O3_0 O 0.730952 -0.022947 -0.070992 O4_0 O 0.733540 -0.020008 -0.177723 data_c_tmff_rank_06 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.894835 _cell_length_b 9.081905 _cell_length_c 12.667913 _cell_angle_alpha 90.000000 _cell_angle_beta 69.446774 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S -0.165028 0.723680 0.257102 O1_0 O -0.111859 0.647027 0.150368 O2_0 O -0.218196 0.647027 0.363836 C1_0 C -0.017157 0.875000 0.257102 C2_0 C -0.312898 0.875000 0.257102 S2_0 S -0.165028 1.026320 0.257102 Br1_0 Br 0.033529 0.875371 0.391382 Br2_0 Br 0.167809 0.874629 0.122822 Br3_0 Br -0.497865 0.874629 0.391382 Br4_0 Br -0.363585 0.875371 0.122822 O3_0 O -0.218593 1.102973 0.363836 O4_0 O -0.111463 1.102973 0.150368 data_c_tmff_rank_07 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.049563 _cell_length_b 6.362376 _cell_length_c 11.855393 _cell_angle_alpha 90.000000 _cell_angle_beta 115.002574 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.163254 0.346947 0.163254 O1_0 O 0.182720 0.269969 0.289502 O2_0 O 0.182720 0.269969 0.075939 C1_0 C 0.088447 0.353145 0.088447 C2_0 C 0.161559 0.645777 0.161559 S2_0 S 0.086734 0.652080 0.086734 Br1_0 Br 0.059340 0.236528 -0.075014 Br2_0 Br 0.059340 0.236528 0.193694 Br3_0 Br 0.190668 0.762257 0.056278 Br4_0 Br 0.190668 0.762257 0.325059 O3_0 O 0.067346 0.729433 -0.039428 O4_0 O 0.067346 0.729433 0.174121 data_c_tmff_rank_08 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 24.567112 _cell_length_b 6.353422 _cell_length_c 6.353422 _cell_angle_alpha 90.000000 _cell_angle_beta 75.012098 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.374545 0.097331 1.778385 O1_0 O 0.320804 0.021787 1.907670 O2_0 O 0.427490 0.017934 1.804837 C1_0 C 0.375163 0.103848 1.478425 C2_0 C 0.375163 0.396672 1.771249 S2_0 S 0.374545 0.403190 1.472525 Br1_0 Br 0.442812 -0.010638 1.296289 Br2_0 Br 0.308584 -0.015054 1.426101 Br3_0 Br 0.442812 0.511159 1.818086 Br4_0 Br 0.308584 0.515575 1.956731 O3_0 O 0.427490 0.482587 1.340184 O4_0 O 0.320804 0.478734 1.450723 data_c_tmff_rank_09 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C c c a' _symmetry_Int_Tables_number 68 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y,-z 4 x+1/2,-y+1/2,-z 5 -x,-y+1/2,-z+1/2 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 9 x+1/2,y+1/2,z 10 -x,-y,z 11 -x+1/2,y+1/2,-z 12 x,-y,-z 13 -x+1/2,-y,-z+1/2 14 x,y+1/2,-z+1/2 15 x+1/2,-y,z+1/2 16 -x,y+1/2,z+1/2 _cell_length_a 25.403339 _cell_length_b 23.721237 _cell_length_c 6.363236 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S 0.663450 0.625094 0.345200 O1_0 O 0.683209 0.571848 0.268199 O2_0 O 0.682832 0.678586 0.269064 C1_0 C 0.588583 0.624845 0.349907 C2_0 C 0.661383 0.625004 0.643958 S2_0 S 0.586497 0.625308 0.648740 Br1_0 Br 0.559374 0.691681 0.230988 Br2_0 Br 0.559780 0.557388 0.234584 Br3_0 Br 0.690602 0.691999 0.761503 Br4_0 Br 0.690153 0.557666 0.760528 O3_0 O 0.567208 0.678907 0.724227 O4_0 O 0.566790 0.572175 0.727066 data_c_tmff_rank_10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.371147 _cell_length_b 6.363351 _cell_length_c 17.385311 _cell_angle_alpha 90.000000 _cell_angle_beta 86.078310 _cell_angle_gamma 90.000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0 S -0.836349 -0.655270 0.663250 O1_0 O -0.763386 -0.731011 0.629159 O2_0 O -0.869857 -0.732670 0.736164 C1_0 C -0.838653 -0.356515 0.661429 C2_0 C -0.911504 -0.650545 0.588669 S2_0 S -0.913457 -0.351715 0.586458 Br1_0 Br -0.877076 -0.240608 0.757648 Br2_0 Br -0.742549 -0.238318 0.623508 Br3_0 Br -1.007684 -0.767047 0.627140 Br4_0 Br -0.873699 -0.768257 0.492535 O3_0 O -0.986342 -0.274281 0.620151 O4_0 O -0.879409 -0.275319 0.513615