data_a_dft_rank_01 _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 5.892201 _cell_length_b 5.314246 _cell_length_c 11.362498 _cell_angle_alpha 90.000000 _cell_angle_beta 111.858343 _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_0 S -0.357161 0.499969 0.425296 O1_0_0 O -0.382579 0.713223 0.342586 O2_0_0 O -0.194052 0.289995 0.437212 C1_0_0 C -0.325389 0.615953 0.590261 F1_0_0 F -0.148277 0.496282 0.682992 F2_0_0 F -0.299638 0.865123 0.601744 data_a_dft_rank_02 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.002486 _cell_length_b 9.589836 _cell_length_c 5.291902 _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_0 S -0.870301 1.103978 0.494369 O1_0_0 O -0.824210 1.035880 0.278949 O2_0_0 O -0.916767 1.032618 0.706221 C1_0_0 C -0.781794 1.250000 0.611835 C1_1_0 C -0.959676 1.250000 0.383324 F1_0_0 F -0.770664 1.250000 0.862494 F2_0_0 F -0.691088 1.250000 0.493993 F1_1_0 F -0.975002 1.250000 0.134221 F2_1_0 F -1.048595 1.250000 0.510611 data_a_dft_rank_03 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 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 12.884571 _cell_length_b 5.801859 _cell_length_c 9.013539 _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_0 S 0.852265 0.831131 0.563162 O1_0_0 O 0.778985 0.675002 0.494862 O2_0_0 O 0.902218 0.792164 0.704390 C1_0_0 C 0.952531 0.929787 0.419952 C1_1_0 C 0.799981 1.139039 0.555315 S1_1_0 S 0.900727 1.238875 0.412485 F1_0_0 F 1.049345 0.916399 0.471136 F2_0_0 F 0.942238 0.821256 0.289709 F1_1_0 F 0.703035 1.150158 0.504346 F2_1_0 F 0.809734 1.246903 0.685746 O1_1_0 O 0.974372 1.392624 0.482335 O2_1_0 O 0.850996 1.280342 0.271467 data_a_dft_rank_04 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 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 12.877544 _cell_length_b 5.804745 _cell_length_c 9.032465 _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_0 S 0.147444 0.168853 0.508810 O1_0_0 O 0.220986 0.324828 0.441072 O2_0_0 O 0.096991 0.207936 0.649389 C1_0_0 C 0.047554 0.070063 0.365329 C1_1_0 C 0.199815 -0.138904 0.501414 S1_1_0 S 0.099463 -0.238858 0.358280 F1_0_0 F -0.049469 0.083430 0.415824 F2_0_0 F 0.058243 0.178433 0.235391 F1_1_0 F 0.296950 -0.150016 0.451053 F2_1_0 F 0.189729 -0.246637 0.631545 O1_1_0 O 0.025568 -0.392595 0.427470 O2_1_0 O 0.149762 -0.280235 0.217935 data_a_dft_rank_05 _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 5.843584 _cell_length_b 6.557949 _cell_length_c 10.186452 _cell_angle_alpha 90.000000 _cell_angle_beta 62.880677 _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_0 S 0.861292 1.049206 -0.576974 O1_0_0 O 0.927619 0.941283 -0.713210 O2_0_0 O 0.660957 1.201461 -0.515044 C1_0_0 C 0.830478 0.859610 -0.426850 F1_0_0 F 0.622841 0.894241 -0.298495 F2_0_0 F 0.840740 0.666896 -0.470418 data_a_dft_rank_06 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 5.432911 _cell_length_b 11.284129 _cell_length_c 22.061512 _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_0 S 0.501395 0.494503 0.088585 O1_0_0 O 0.704048 0.475125 0.047277 O2_0_0 O 0.295214 0.415121 0.096355 C1_0_0 C 0.620530 0.541846 0.166354 C1_1_0 C 0.382141 0.653565 0.081066 S1_1_0 S 0.490147 0.698953 0.160447 F1_0_0 F 0.518657 0.479618 0.211348 F2_0_0 F 0.865750 0.541402 0.169988 F1_1_0 F 0.499634 0.714126 0.037785 F2_1_0 F 0.138651 0.658177 0.073805 O1_1_0 O 0.283290 0.710886 0.201101 O2_1_0 O 0.690077 0.782567 0.155134 data_a_dft_rank_07 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.137060 _cell_length_b 10.628803 _cell_length_c 10.716228 _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_0 S 0.456363 0.893632 0.572927 O1_0_0 O 0.275610 0.898440 0.659055 O2_0_0 O 0.597769 0.786308 0.556544 C1_0_0 C 0.370733 0.957050 0.413104 F1_0_0 F 0.434438 0.882578 0.319508 F2_0_0 F 0.158544 0.983096 0.407008 data_a_dft_rank_08 _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 11.519482 _cell_length_b 5.278240 _cell_length_c 11.452563 _cell_angle_alpha 90.000000 _cell_angle_beta 78.570208 _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_0 S -0.186162 0.004903 -0.256228 O1_0_0 O -0.108422 0.218371 -0.290321 O2_0_0 O -0.194805 -0.212095 -0.330920 C1_0_0 C -0.172349 -0.106397 -0.100671 C1_1_0 C -0.341669 0.117207 -0.182820 S1_1_0 S -0.327489 0.005186 -0.027007 F1_0_0 F -0.157275 -0.356492 -0.094613 F2_0_0 F -0.088696 0.021349 -0.059832 F1_1_0 F -0.355627 0.367578 -0.188237 F2_1_0 F -0.425974 -0.007478 -0.224284 O1_1_0 O -0.405063 -0.208611 0.008043 O2_1_0 O -0.317633 0.221526 0.047635 data_a_dft_rank_09 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 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,z 4 -x+1/2,y,z+1/2 _cell_length_a 21.750130 _cell_length_b 5.868564 _cell_length_c 5.404315 _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_0 S -0.084704 0.016125 0.884069 O1_0_0 O -0.091686 0.171138 0.678019 O2_0_0 O -0.043298 0.049697 1.089729 C1_0_0 C -0.163902 -0.069855 1.005919 C1_1_0 C -0.078283 -0.291318 0.768078 S1_1_0 S -0.158105 -0.375940 0.887230 F1_0_0 F -0.167943 -0.056177 1.251877 F2_0_0 F -0.209584 0.044220 0.895805 F1_1_0 F -0.073515 -0.308098 0.522802 F2_1_0 F -0.033083 -0.403618 0.882871 O1_1_0 O -0.151571 -0.532169 1.092451 O2_1_0 O -0.200033 -0.404981 0.682416 data_a_dft_rank_10 _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 5.803293 _cell_length_b 12.756381 _cell_length_c 10.744196 _cell_angle_alpha 90.000000 _cell_angle_beta 60.303538 _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_0 S -0.685264 0.644630 0.353313 O1_0_0 O -0.477546 0.722887 0.294518 O2_0_0 O -0.762759 0.585520 0.482392 C1_0_0 C -0.993814 0.697127 0.352308 C1_1_0 C -0.644460 0.553761 0.202570 S1_1_0 S -0.948893 0.606963 0.198917 F1_0_0 F -1.215655 0.677507 0.475415 F2_0_0 F -0.973769 0.798222 0.316646 F1_1_0 F -0.420342 0.573093 0.078650 F2_1_0 F -0.664977 0.452499 0.236880 O1_1_0 O -1.152264 0.527158 0.248723 O2_1_0 O -0.863166 0.667676 0.069771 data_a_tmff_rank_01 _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 5.918368 _cell_length_b 5.334770 _cell_length_c 11.259318 _cell_angle_alpha 90.000000 _cell_angle_beta 112.463319 _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_0 S -0.360748 0.498000 0.423711 O1_0_0 O -0.389985 0.706935 0.337081 O2_0_0 O -0.195387 0.289921 0.438065 C1_0_0 C -0.324690 0.618325 0.589997 F1_0_0 F -0.142154 0.504729 0.685051 F2_0_0 F -0.301543 0.868136 0.599084 data_a_tmff_rank_02 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 12.891508 _cell_length_b 9.590416 _cell_length_c 5.317551 _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_0 S -0.867615 1.104093 0.499030 O1_0_0 O -0.819580 1.034267 0.287712 O2_0_0 O -0.917051 1.033574 0.707752 C1_0_0 C -0.779020 1.250000 0.617440 C1_1_0 C -0.956619 1.250000 0.383341 F1_0_0 F -0.768972 1.250000 0.868188 F2_0_0 F -0.686225 1.250000 0.503880 F1_1_0 F -0.968943 1.250000 0.133189 F2_1_0 F -1.048471 1.250000 0.501455 data_a_tmff_rank_03 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 5.415969 _cell_length_b 11.203842 _cell_length_c 22.084631 _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_0 S 0.501913 0.496663 0.089127 O1_0_0 O 0.704723 0.477946 0.047495 O2_0_0 O 0.297377 0.415107 0.097277 C1_0_0 C 0.621551 0.546632 0.166407 C1_1_0 C 0.380197 0.656021 0.080767 S1_1_0 S 0.492235 0.704669 0.159138 F1_0_0 F 0.520003 0.485513 0.212218 F2_0_0 F 0.868247 0.546001 0.170130 F1_1_0 F 0.492491 0.715825 0.035992 F2_1_0 F 0.134230 0.659507 0.074533 O1_1_0 O 0.286351 0.718237 0.200360 O2_1_0 O 0.692736 0.789030 0.152332 data_a_tmff_rank_04 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 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 12.747027 _cell_length_b 5.839160 _cell_length_c 9.041242 _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_0 S 0.852676 0.826267 0.564119 O1_0_0 O 0.782263 0.662091 0.496735 O2_0_0 O 0.904593 0.795966 0.705125 C1_0_0 C 0.951602 0.928956 0.419838 C1_1_0 C 0.795097 1.127427 0.554293 S1_1_0 S 0.895914 1.232769 0.412818 F1_0_0 F 1.050360 0.920584 0.470332 F2_0_0 F 0.942698 0.819147 0.290089 F1_1_0 F 0.696997 1.129371 0.501579 F2_1_0 F 0.800938 1.238068 0.684028 O1_1_0 O 0.967655 1.389988 0.484135 O2_1_0 O 0.845553 1.273821 0.271814 data_a_tmff_rank_05 _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 5.885520 _cell_length_b 6.288277 _cell_length_c 10.272075 _cell_angle_alpha 90.000000 _cell_angle_beta 62.880558 _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_0 S 0.863839 1.049762 -0.577448 O1_0_0 O 0.921789 0.929193 -0.708883 O2_0_0 O 0.669834 1.213043 -0.518864 C1_0_0 C 0.824268 0.862664 -0.422075 F1_0_0 F 0.618038 0.908164 -0.296010 F2_0_0 F 0.822402 0.658981 -0.459140 data_a_tmff_rank_06 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.134492 _cell_length_b 10.662767 _cell_length_c 10.671404 _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_0 S 0.460337 0.892666 0.571875 O1_0_0 O 0.281186 0.895983 0.660099 O2_0_0 O 0.603872 0.786603 0.553123 C1_0_0 C 0.371151 0.957365 0.412807 F1_0_0 F 0.434283 0.884991 0.316663 F2_0_0 F 0.157450 0.981749 0.407199 data_a_tmff_rank_07 _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 11.530286 _cell_length_b 5.345916 _cell_length_c 11.300996 _cell_angle_alpha 90.000000 _cell_angle_beta 78.907323 _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_0 S -0.190712 0.008626 -0.263457 O1_0_0 O -0.113335 0.219081 -0.300377 O2_0_0 O -0.203183 -0.205744 -0.338249 C1_0_0 C -0.171316 -0.100156 -0.107499 C1_1_0 C -0.343339 0.122281 -0.184777 S1_1_0 S -0.325373 0.004963 -0.029535 F1_0_0 F -0.154082 -0.347622 -0.102352 F2_0_0 F -0.086161 0.027496 -0.068384 F1_1_0 F -0.355166 0.371464 -0.187331 F2_1_0 F -0.431266 0.007081 -0.225374 O1_1_0 O -0.402275 -0.207933 0.003737 O2_1_0 O -0.315112 0.214079 0.049125 data_a_tmff_rank_08 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 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,z 4 -x+1/2,y,z+1/2 _cell_length_a 21.565189 _cell_length_b 5.885492 _cell_length_c 5.367131 _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_0 S -0.083867 0.013386 0.884002 O1_0_0 O -0.091048 0.168498 0.676717 O2_0_0 O -0.041625 0.047220 1.090254 C1_0_0 C -0.163717 -0.071018 1.007546 C1_1_0 C -0.077909 -0.292657 0.767058 S1_1_0 S -0.158279 -0.375803 0.887536 F1_0_0 F -0.167599 -0.059252 1.256169 F2_0_0 F -0.209822 0.045442 0.899477 F1_1_0 F -0.073674 -0.309188 0.518702 F2_1_0 F -0.032065 -0.407350 0.879420 O1_1_0 O -0.150953 -0.534377 1.091541 O2_1_0 O -0.201331 -0.402815 0.682843 data_a_tmff_rank_09 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 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 11.126599 _cell_length_b 5.875633 _cell_length_c 10.743289 _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_0 S 0.126242 0.138843 0.506716 O1_0_0 O 0.223982 0.297421 0.487200 O2_0_0 O 0.029874 0.170796 0.595526 C1_0_0 C 0.062712 0.048815 0.349069 C1_1_0 C 0.186021 -0.164990 0.518546 S1_1_0 S 0.123191 -0.254534 0.360026 F1_0_0 F -0.057448 0.058396 0.346189 F2_0_0 F 0.110988 0.164639 0.254050 F1_1_0 F 0.306150 -0.173472 0.522890 F2_1_0 F 0.137133 -0.280076 0.613678 O1_1_0 O 0.024964 -0.412890 0.377219 O2_1_0 O 0.220494 -0.286629 0.272404 data_a_tmff_rank_10 _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 5.896261 _cell_length_b 12.499646 _cell_length_c 10.689637 _cell_angle_alpha 90.000000 _cell_angle_beta 62.113227 _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_0 S -0.707749 0.649365 0.360089 O1_0_0 O -0.505305 0.728729 0.308345 O2_0_0 O -0.776202 0.582310 0.482912 C1_0_0 C -1.012079 0.704628 0.362396 C1_1_0 C -0.673492 0.563543 0.204227 S1_1_0 S -0.974138 0.620611 0.204133 F1_0_0 F -1.225782 0.680943 0.481736 F2_0_0 F -0.997432 0.809656 0.334869 F1_1_0 F -0.460506 0.585228 0.083564 F2_1_0 F -0.691109 0.458691 0.233062 O1_1_0 O -1.172003 0.539652 0.248249 O2_1_0 O -0.901954 0.689035 0.082207