data_b_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 6.030209 _cell_length_b 6.377102 _cell_length_c 6.474302 _cell_angle_alpha 64.282315 _cell_angle_beta 99.194427 _cell_angle_gamma 108.131608 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0_0 S 0.695437 1.056148 0.880107 O1_0_0 O 0.800443 1.307128 0.736226 O2_0_0 O 0.785102 0.861954 0.900058 C1_0_0 C 0.637817 1.023371 1.178346 Cl1_0_0 Cl 0.719839 0.782244 1.397296 Cl2_0_0 Cl 0.741945 1.295546 1.204154 data_b_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 6.075489 _cell_length_b 20.685799 _cell_length_c 8.608625 _cell_angle_alpha 90.000000 _cell_angle_beta 127.207874 _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 -0.240680 0.390148 0.682097 O1_0_0 O -0.362548 0.360482 0.494208 O2_0_0 O -0.011042 0.434884 0.770608 C1_0_0 C -0.529030 0.425404 0.689234 C1_1_0 C -0.174730 0.325851 0.867269 S1_1_0 S -0.478647 0.357625 0.861504 Cl1_0_0 Cl -0.440203 0.500007 0.801939 Cl2_0_0 Cl -0.846731 0.421338 0.463370 Cl1_1_0 Cl -0.230436 0.248267 0.777117 Cl2_1_0 Cl 0.135488 0.338082 1.093527 O1_1_0 O -0.373623 0.383658 1.051059 O2_1_0 O -0.707839 0.312699 0.758235 data_b_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 14.106809 _cell_length_b 6.110037 _cell_length_c 9.927512 _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 0.398721 0.689778 0.305248 O1_0_0 O 0.466016 0.838256 0.243332 O2_0_0 O 0.355184 0.731902 0.434556 C1_0_0 C 0.303486 0.603906 0.176195 C1_1_0 C 0.447157 0.394308 0.298439 S1_1_0 S 0.352754 0.309994 0.167769 Cl1_0_0 Cl 0.191275 0.613467 0.245984 Cl2_0_0 Cl 0.315588 0.735844 0.023972 Cl1_1_0 Cl 0.559589 0.382663 0.230949 Cl2_1_0 Cl 0.432911 0.261560 0.450262 O1_1_0 O 0.285532 0.158794 0.227208 O2_1_0 O 0.397094 0.272673 0.038403 data_b_dft_rank_04 _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 6.484786 _cell_length_b 11.549166 _cell_length_c 12.424378 _cell_angle_alpha 90.000000 _cell_angle_beta 111.844992 _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 0.693164 0.314337 0.847453 O1_0_0 O 0.779975 0.427256 0.892007 O2_0_0 O 0.803257 0.207816 0.899567 C1_0_0 C 0.380053 0.308519 0.817979 Cl1_0_0 Cl 0.304040 0.177594 0.858654 Cl2_0_0 Cl 0.290497 0.430477 0.868319 data_b_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 6.070941 _cell_length_b 10.059629 _cell_length_c 7.275016 _cell_angle_alpha 90.000000 _cell_angle_beta 76.932857 _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 -0.318875 0.935056 0.546137 O1_0_0 O -0.203609 0.997281 0.677742 O2_0_0 O -0.254321 0.806686 0.461497 C1_0_0 C -0.641722 0.940564 0.645411 Cl1_0_0 Cl -0.763217 0.787965 0.625847 Cl2_0_0 Cl -0.711415 1.012434 0.866501 data_b_dft_rank_06 _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 6.281260 _cell_length_b 6.490935 _cell_length_c 11.658949 _cell_angle_alpha 97.099487 _cell_angle_beta 92.273821 _cell_angle_gamma 64.990577 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0_0 S 0.386958 0.282377 0.152732 O1_0_0 O 0.166447 0.294018 0.105268 O2_0_0 O 0.612457 0.125533 0.101898 C1_0_0 C 0.373911 0.585700 0.184438 C1_1_0 C 0.389611 0.269465 0.317401 S1_1_0 S 0.368545 0.576209 0.348942 Cl1_0_0 Cl 0.630075 0.593976 0.141146 Cl2_0_0 Cl 0.116704 0.790401 0.137387 Cl1_1_0 Cl 0.142059 0.252234 0.365467 Cl2_1_0 Cl 0.654168 0.066769 0.359331 O1_1_0 O 0.583862 0.574925 0.398920 O2_1_0 O 0.138808 0.730087 0.396332 data_b_dft_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 9.838402 _cell_length_b 7.318094 _cell_length_c 23.910636 _cell_angle_alpha 90.000000 _cell_angle_beta 92.765938 _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 -0.025933 0.258610 -0.846354 O1_0_0 O 0.116505 0.212263 -0.849890 O2_0_0 O -0.072146 0.407294 -0.812270 C1_0_0 C -0.114291 0.269202 -0.919960 C1_1_0 C -0.130520 0.041446 -0.832259 S1_1_0 S -0.221246 0.054379 -0.905404 Cl1_0_0 Cl -0.213508 0.462190 -0.928253 Cl2_0_0 Cl -0.003229 0.229823 -0.972400 Cl1_1_0 Cl -0.029783 -0.150823 -0.826125 Cl2_1_0 Cl -0.239546 0.074544 -0.778643 O1_1_0 O -0.362886 0.103820 -0.901143 O2_1_0 O -0.178819 -0.095958 -0.939787 data_b_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 6.040226 _cell_length_b 23.817752 _cell_length_c 7.269415 _cell_angle_alpha 90.000000 _cell_angle_beta 55.863975 _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 -1.080136 0.152957 0.792303 O1_0_0 O -0.804692 0.149519 0.602425 O2_0_0 O -1.160967 0.187312 0.984281 C1_0_0 C -1.311137 0.166963 0.692209 C1_1_0 C -1.237041 0.079247 0.885279 S1_1_0 S -1.467733 0.093300 0.784848 Cl1_0_0 Cl -1.538309 0.219659 0.846022 Cl2_0_0 Cl -1.133738 0.173742 0.407540 Cl1_1_0 Cl -1.010530 0.026505 0.732984 Cl2_1_0 Cl -1.415593 0.071811 1.170033 O1_1_0 O -1.743632 0.097108 0.973019 O2_1_0 O -1.385696 0.058761 0.592815 data_b_dft_rank_09 _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 6.342448 _cell_length_b 11.582299 _cell_length_c 6.473605 _cell_angle_alpha 90.000000 _cell_angle_beta 64.469114 _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 -0.623887 0.073848 0.803205 O1_0_0 O -0.846139 0.124372 0.953572 O2_0_0 O -0.402760 0.119850 0.779536 C1_0_0 C -0.632644 -0.090881 0.852535 C1_1_0 C -0.615552 0.043309 0.506624 S1_1_0 S -0.627506 -0.121088 0.558217 Cl1_0_0 Cl -0.381175 -0.138897 0.865560 Cl2_0_0 Cl -0.891490 -0.134998 1.073438 Cl1_1_0 Cl -0.863034 0.093254 0.488769 Cl2_1_0 Cl -0.352485 0.083215 0.284823 O1_1_0 O -0.406693 -0.173424 0.407903 O2_1_0 O -0.849984 -0.166543 0.584517 data_b_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 6.340537 _cell_length_b 23.795386 _cell_length_c 7.281216 _cell_angle_alpha 90.000000 _cell_angle_beta 52.046295 _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 -0.532326 0.093359 0.316888 O1_0_0 O -0.256644 0.097356 0.229041 O2_0_0 O -0.613462 0.058660 0.206910 C1_0_0 C -0.763423 0.079243 0.648038 C1_1_0 C -0.689921 0.166974 0.381083 S1_1_0 S -0.921313 0.152909 0.712213 Cl1_0_0 Cl -0.988857 0.026254 0.722058 Cl2_0_0 Cl -0.585272 0.072020 0.754071 Cl1_1_0 Cl -0.463823 0.219919 0.307854 Cl2_1_0 Cl -0.866978 0.173544 0.274063 O1_1_0 O -1.196550 0.149310 0.797897 O2_1_0 O -0.841309 0.187430 0.823265 data_b_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 6.067154 _cell_length_b 6.335496 _cell_length_c 6.349173 _cell_angle_alpha 66.002721 _cell_angle_beta 100.509925 _cell_angle_gamma 108.441478 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0_0 S 0.690061 1.052209 0.879596 O1_0_0 O 0.785336 1.297874 0.729732 O2_0_0 O 0.781741 0.858056 0.904566 C1_0_0 C 0.640749 1.035589 1.175523 Cl1_0_0 Cl 0.736548 0.807753 1.398828 Cl2_0_0 Cl 0.744084 1.313512 1.198785 data_b_tmff_rank_02 _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 6.339189 _cell_length_b 11.636164 _cell_length_c 12.135026 _cell_angle_alpha 90.000000 _cell_angle_beta 108.903302 _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 0.690435 0.319849 0.845842 O1_0_0 O 0.783324 0.430205 0.891117 O2_0_0 O 0.791358 0.211870 0.894398 C1_0_0 C 0.376353 0.317693 0.819618 Cl1_0_0 Cl 0.292832 0.190483 0.866680 Cl2_0_0 Cl 0.286386 0.441067 0.870708 data_b_tmff_rank_03 _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 6.051415 _cell_length_b 9.997317 _cell_length_c 7.290508 _cell_angle_alpha 90.000000 _cell_angle_beta 74.381508 _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 -0.318144 0.935822 0.542327 O1_0_0 O -0.202153 1.002776 0.665801 O2_0_0 O -0.254837 0.804299 0.463081 C1_0_0 C -0.642716 0.944760 0.651725 Cl1_0_0 Cl -0.776497 0.792486 0.645252 Cl2_0_0 Cl -0.712789 1.021412 0.872114 data_b_tmff_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 6.279736 _cell_length_b 6.345257 _cell_length_c 11.622245 _cell_angle_alpha 93.944050 _cell_angle_beta 92.984745 _cell_angle_gamma 66.608514 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1_0_0 S 0.364408 0.292283 0.156579 O1_0_0 O 0.143497 0.307594 0.106658 O2_0_0 O 0.584411 0.133262 0.112151 C1_0_0 C 0.365723 0.592980 0.182539 C1_1_0 C 0.364076 0.277641 0.320427 S1_1_0 S 0.358270 0.580739 0.346093 Cl1_0_0 Cl 0.622655 0.602152 0.141462 Cl2_0_0 Cl 0.117316 0.803820 0.126592 Cl1_1_0 Cl 0.113539 0.262133 0.366960 Cl2_1_0 Cl 0.619441 0.070515 0.372082 O1_1_0 O 0.575547 0.572305 0.398098 O2_1_0 O 0.134643 0.739042 0.386823 data_b_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 6.310455 _cell_length_b 14.210626 _cell_length_c 9.946477 _cell_angle_alpha 90.000000 _cell_angle_beta 107.785539 _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 -0.358852 0.188654 0.673650 O1_0_0 O -0.374393 0.273623 0.749839 O2_0_0 O -0.512122 0.166311 0.536600 C1_0_0 C -0.056790 0.170802 0.676921 C1_1_0 C -0.320949 0.082590 0.797578 S1_1_0 S -0.009217 0.076738 0.820414 Cl1_0_0 Cl -0.040318 0.124266 0.519924 Cl2_0_0 Cl 0.106198 0.269590 0.733731 Cl1_1_0 Cl -0.376657 0.109692 0.952996 Cl2_1_0 Cl -0.457895 -0.015963 0.711039 O1_1_0 O 0.049178 -0.011746 0.769345 O2_1_0 O 0.113792 0.116460 0.955462 data_b_tmff_rank_06 _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 10.058885 _cell_length_b 7.208762 _cell_length_c 23.496198 _cell_angle_alpha 90.000000 _cell_angle_beta 92.933818 _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 -0.028736 0.277219 -0.845110 O1_0_0 O 0.109322 0.225936 -0.849386 O2_0_0 O -0.071070 0.427587 -0.809629 C1_0_0 C -0.116105 0.292755 -0.919200 C1_1_0 C -0.134246 0.061482 -0.832070 S1_1_0 S -0.223223 0.079037 -0.905776 Cl1_0_0 Cl -0.210149 0.492617 -0.926919 Cl2_0_0 Cl -0.007702 0.255222 -0.972891 Cl1_1_0 Cl -0.039210 -0.137773 -0.825854 Cl2_1_0 Cl -0.241372 0.095028 -0.777638 O1_1_0 O -0.360418 0.133396 -0.900763 O2_1_0 O -0.183974 -0.071334 -0.941974 data_b_tmff_rank_07 _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 6.292797 _cell_length_b 11.579968 _cell_length_c 6.330180 _cell_angle_alpha 90.000000 _cell_angle_beta 66.590585 _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 -0.635853 0.071238 0.820137 O1_0_0 O -0.856406 0.117852 0.973392 O2_0_0 O -0.416461 0.117694 0.803238 C1_0_0 C -0.637740 -0.093208 0.856055 C1_1_0 C -0.633384 0.045203 0.520555 S1_1_0 S -0.642873 -0.118401 0.559317 Cl1_0_0 Cl -0.383729 -0.142362 0.869317 Cl2_0_0 Cl -0.887753 -0.142630 1.076196 Cl1_1_0 Cl -0.880801 0.098804 0.498840 Cl2_1_0 Cl -0.376112 0.088733 0.303544 O1_1_0 O -0.426756 -0.168723 0.404556 O2_1_0 O -0.866321 -0.162182 0.583354 data_b_tmff_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 6.039926 _cell_length_b 23.557791 _cell_length_c 7.282948 _cell_angle_alpha 90.000000 _cell_angle_beta 55.268641 _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 -1.085170 0.153491 0.815835 O1_0_0 O -0.807832 0.148535 0.626422 O2_0_0 O -1.167763 0.188992 1.006483 C1_0_0 C -1.310401 0.167403 0.714428 C1_1_0 C -1.248290 0.080197 0.911127 S1_1_0 S -1.471318 0.093891 0.807441 Cl1_0_0 Cl -1.541704 0.221107 0.864217 Cl2_0_0 Cl -1.126156 0.174808 0.427165 Cl1_1_0 Cl -1.019868 0.026000 0.764311 Cl2_1_0 Cl -1.433982 0.073368 1.198723 O1_1_0 O -1.749678 0.098702 0.995159 O2_1_0 O -1.384827 0.058182 0.616349 data_b_tmff_rank_09 _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 6.345891 _cell_length_b 22.464095 _cell_length_c 6.070347 _cell_angle_alpha 90.000000 _cell_angle_beta 100.173645 _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 -0.929988 0.864140 -0.453885 O1_0_0 O -0.996410 0.803852 -0.418830 O2_0_0 O -0.973213 0.913438 -0.315440 C1_0_0 C -0.638542 0.866532 -0.496564 C1_1_0 C -1.011574 0.884809 -0.762930 S1_1_0 S -0.720143 0.888670 -0.804067 Cl1_0_0 Cl -0.494277 0.922318 -0.340627 Cl2_0_0 Cl -0.521770 0.796829 -0.465767 Cl1_1_0 Cl -1.148497 0.827676 -0.917092 Cl2_1_0 Cl -1.135856 0.953544 -0.798971 O1_1_0 O -0.657635 0.949664 -0.832599 O2_1_0 O -0.671927 0.840759 -0.946288 data_b_tmff_rank_10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 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+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z _cell_length_a 9.645150 _cell_length_b 8.121486 _cell_length_c 5.972783 _cell_angle_alpha 90.000000 _cell_angle_beta 66.922569 _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 0.358615 0.500000 -0.506597 O1_0_0 O 0.228346 0.500000 -0.278701 O2_0_0 O 0.346822 0.500000 -0.740522 C1_0_0 C 0.500000 0.663577 -0.500000 Cl1_0_0 Cl 0.568239 0.778466 -0.764496