data_tmff_exp_a _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 5.918149395194914 _cell_length_b 5.334623768301803 _cell_length_c 10.530098875273358 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 98.827317001094499 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.284435326397142 0.501981676233655 0.423714528951207 O1 O 0.227005766474511 0.293006075821475 0.337122509730457 O2 O 0.133434801009045 0.710100643586462 0.438043183869205 C1 C 0.414718411401150 0.381653689055857 0.590002025509943 F1 F 0.327237669282880 0.495219445732223 0.685047807362194 F2 F 0.400747348226433 0.131825490563563 0.599088741211306 #END data_dft_exp_a _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 5.910677 _cell_length_b 5.346321 _cell_length_c 10.677031 _cell_angle_alpha 90.000000 _cell_angle_beta 98.918393 _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 S 0.283294 0.500125 0.425183 O1 O 0.226504 0.288361 0.342287 O2 O 0.132393 0.708595 0.437298 C1 C 0.415732 0.384159 0.590086 F1 F 0.331014 0.502377 0.682864 F2 F 0.401656 0.136368 0.601206 #END data_tmff_exp_b _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 6.068024640526474 _cell_length_b 6.335421608415120 _cell_length_c 6.348870920518759 _cell_angle_alpha 66.008566568180058 _cell_angle_beta 79.493674604671654 _cell_angle_gamma 71.553610331016557 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.189993948364420 0.447825802622681 0.120464707725034 O1 O 0.285338418730822 0.202153303398154 0.270279030209243 O2 O 0.281592166841863 0.641997335960087 0.095564247487294 C1 C 0.140782162256990 0.464450411658205 -0.175517776430746 Cl1 Cl 0.236521872358684 0.692332754004512 -0.398756115838688 Cl2 Cl 0.244211251792685 0.186529467988184 -0.198815950182097 #END data_dft_exp_b _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 6.027421 _cell_length_b 6.374181 _cell_length_c 6.472157 _cell_angle_alpha 64.285587 _cell_angle_beta 80.850745 _cell_angle_gamma 71.895665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.195566 0.443871 0.119937 O1 O 0.300693 0.192802 0.263840 O2 O 0.285302 0.638179 0.099950 C1 C 0.137713 0.476691 -0.178400 Cl1 Cl 0.219674 0.717959 -0.397368 Cl2 Cl 0.241794 0.204451 -0.204207 #END data_tmff_exp_c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.494842 _cell_length_b 11.881461 _cell_length_c 12.307628 _cell_angle_alpha 90.000000 _cell_angle_beta 100.756236 _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 S 0.906468 0.061810 0.341915 S2 S 1.093651 0.062119 0.158137 O1 O 0.856764 0.167361 0.389400 O2 O 0.857676 -0.045720 0.385724 O3 O 1.143225 -0.045241 0.114272 O4 O 1.142523 0.167844 0.110677 C1 C 0.814247 0.062818 0.185329 C2 C 1.185875 0.063080 0.314730 Br1 Br 0.668838 -0.071141 0.131441 Br2 Br 0.668086 0.197201 0.133584 Br3 Br 1.332035 -0.070713 0.368453 Br4 Br 1.331342 0.197626 0.366577 #END data_dft_exp_c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.639389 _cell_length_b 12.032531 _cell_length_c 12.003503 _cell_angle_alpha 90.000000 _cell_angle_beta 97.809171 _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 S 0.921857 0.067781 0.343216 S2 S 1.104703 0.045627 0.152585 O1 O 0.919606 0.180474 0.385516 O2 O 0.833494 -0.023488 0.398560 O3 O 1.128773 -0.058923 0.096246 O4 O 1.181341 0.148632 0.112228 C1 C 0.832102 0.065876 0.184152 C2 C 1.187974 0.031400 0.310893 Br1 Br 0.666991 -0.060748 0.142546 Br2 Br 0.720717 0.204289 0.129171 Br3 Br 1.259327 -0.118004 0.349453 Br4 Br 1.383190 0.140893 0.367438 #END data_dft_tmff_exp_c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.703946 _cell_length_b 12.113471 _cell_length_c 11.980020 _cell_angle_alpha 90.000000 _cell_angle_beta 98.306034 _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 S 0.907139 0.063892 0.344542 S2 S 1.092829 0.063918 0.155465 O1 O 0.875397 0.175511 0.381818 O2 O 0.841848 -0.030838 0.403253 O3 O 1.158186 -0.030795 0.096754 O4 O 1.124487 0.175546 0.118188 C1 C 0.821823 0.050522 0.185371 C2 C 1.178156 0.050560 0.314638 Br1 Br 0.716662 -0.092901 0.149296 Br2 Br 0.655899 0.170314 0.124930 Br3 Br 1.283422 -0.092841 0.350717 Br4 Br 1.343988 0.170387 0.375079 #END