data_global _chemical_name 'test2.cif' _cell_length_a 23.883148 _cell_length_b 7.000000 _cell_length_c 23.883148 _cell_angle_alpha 90.000000 _cell_angle_beta 40.465734 _cell_angle_gamma 90.000000 _symmetry_space_group_name_H-M 'P 1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C -0.154804 0.000001 0.493468 C -0.072348 -0.000006 -0.547862 H -0.210602 0.000006 -0.436930 C -0.043826 -0.000007 -0.511423 C -0.103199 0.000001 -0.419879 C 0.041875 -0.000011 -0.561597 C -0.072400 0.000006 -0.386050 N -0.188815 0.000010 -0.358031 C 0.071690 -0.000007 -0.528263 H 0.090774 -0.000017 -0.631325 C 0.017996 0.000003 -0.441565 N -0.135777 0.000019 -0.300454 S -0.226307 0.000004 -0.265914 H 0.140959 -0.000010 -0.574804 C 0.050879 0.000010 -0.409306 C 0.136406 0.000009 -0.458367 S -0.016125 0.000029 -0.299184 C 0.149745 0.000009 -0.410029 H 0.188681 0.000001 -0.528269 C 0.071969 0.000014 -0.322480 Si 0.238953 0.000003 -0.424337 C 0.076872 0.000013 -0.265471 C 0.158329 0.000007 -0.304041 S -0.003790 0.000019 -0.154556 C 0.154730 0.000004 -0.242023 C 0.072274 0.000007 -0.157891 H 0.210517 -0.000001 -0.257305 C 0.043759 0.000004 -0.078056 C 0.103132 -0.000006 -0.076853 C -0.041944 0.000009 0.002173 C 0.072327 -0.000010 0.003843 N 0.188750 -0.000011 -0.145274 C -0.071763 0.000003 0.080874 H -0.090839 0.000016 0.006842 C -0.018069 -0.000007 0.085872 N 0.135700 -0.000019 -0.006988 S 0.226232 -0.000020 -0.110196 H -0.141031 0.000006 0.139729 C -0.050950 -0.000013 0.168164 C -0.136479 -0.000010 0.249243 S 0.016054 -0.000031 0.176333 C -0.149815 -0.000009 0.317874 H -0.188754 -0.000003 0.258881 C -0.072039 -0.000014 0.287080 Si -0.239023 0.000000 0.439304 C -0.076942 -0.000010 0.351550 C -0.158398 -0.000001 0.436921 S 0.003717 -0.000013 0.339733 H 0.292385 -0.171104 -0.466654 H 0.292708 0.170597 -0.467244 H -0.293840 -0.168866 0.479219 H -0.291261 0.173080 0.477121 C 0.154804 0.500001 0.257920 C 0.072348 0.499994 -0.657946 H 0.210602 0.500006 -0.757380 C 0.043826 0.499993 -0.578108 C 0.103199 0.500001 -0.576905 C -0.041875 0.499989 -0.497879 C 0.072400 0.500006 -0.496213 N 0.188815 0.500010 -0.645330 C -0.071690 0.499993 -0.419179 H -0.090774 0.499983 -0.493205 C -0.017996 0.500003 -0.414182 N 0.135777 0.500019 -0.507050 S 0.226307 0.500004 -0.610260 H -0.140959 0.499990 -0.360323 C -0.050879 0.500010 -0.331889 C -0.136406 0.500009 -0.250812 S 0.016125 0.500029 -0.323720 C -0.149745 0.500009 -0.182179 H -0.188681 0.500001 -0.241175 C -0.071969 0.500014 -0.212973 Si -0.238953 0.500003 -0.060749 C -0.076872 0.500013 -0.148503 C -0.158329 0.500007 -0.063130 S 0.003790 0.500019 -0.160324 C -0.154730 0.500004 -0.006587 C -0.072274 0.500007 -0.047920 H -0.210517 0.499999 0.063016 C -0.043759 0.500004 -0.011474 C -0.103132 0.499994 0.080071 C 0.041944 0.500009 -0.061649 C -0.072327 0.499990 0.113895 N -0.188750 0.499989 0.141925 C 0.071763 0.500003 -0.028319 H 0.090839 0.500016 -0.131378 C 0.018069 0.499993 0.058379 N -0.135700 0.499981 0.199491 S -0.226232 0.499980 0.234036 H 0.141031 0.500006 -0.074862 C 0.050950 0.499987 0.090639 C 0.136479 0.499990 0.041578 S -0.016054 0.499969 0.200760 C 0.149815 0.499991 0.089916 H 0.188754 0.499997 -0.028325 C 0.072039 0.499986 0.177465 Si 0.239023 0.500000 0.075609 C 0.076942 0.499990 0.234476 C 0.158398 0.499999 0.195905 S -0.003717 0.499987 0.345389 H -0.292385 0.328896 -0.021765 H -0.292708 0.670597 -0.021863 H 0.293840 0.331134 0.032115 H 0.291261 0.673080 0.033943