data_global _chemical_name_mineral 'Flagstaffite' loop_ _publ_author_name 'Marsh E R' 'Herbstein F H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 44 _journal_year 1988 _journal_page_first 77 _journal_page_last 88 _publ_section_title ; More space group changes ; _database_code_amcsd 0009811 _chemical_compound_source 'Chia-Yi, Taiwan' _chemical_formula_sum 'C10 O3 H22' _cell_length_a 18.421 _cell_length_b 22.791 _cell_length_c 10.912 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4581.217 _exptl_crystal_density_diffrn 1.104 _symmetry_space_group_name_H-M 'F d d 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '1/4+x,1/4-y,1/4+z' '1/4+x,3/4-y,3/4+z' '3/4+x,1/4-y,3/4+z' '3/4+x,3/4-y,1/4+z' '1/4-x,1/4+y,1/4+z' '1/4-x,3/4+y,3/4+z' '3/4-x,1/4+y,3/4+z' '3/4-x,3/4+y,1/4+z' '-x,1/2-y,1/2+z' '-x,-y,+z' '1/2-x,1/2-y,+z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 -0.02370 0.28630 0.03060 0.03950 C2 0.02370 0.21940 0.01500 0.04310 C3 0.05290 0.19580 0.00280 0.04500 C4 0.10180 0.21180 0.10990 0.04310 C5 0.10090 0.27820 0.12680 0.04310 C6 0.02460 0.30280 0.13900 0.05000 C7 -0.10030 0.31280 0.03830 0.04350 C8 -0.09760 0.37960 0.02690 0.06090 C9 -0.14180 0.29530 0.15220 0.06350 O10 -0.14310 0.29110 -0.06320 0.04450 C11 0.17810 0.18870 0.09090 0.06380 O12 0.07310 0.18740 0.22100 0.04680 O13 0.04080 0.07230 0.18270 0.07270 H1 -0.00120 0.30180 -0.04060 0.02900 H21 -0.05480 0.20830 -0.05380 0.05200 H11 -0.04960 0.19990 0.08930 0.05200 H31 0.05280 0.15220 -0.00560 0.04900 H32 0.07360 0.20930 -0.06900 0.03200 H51 0.13320 0.29080 0.19380 0.04600 H52 0.12740 0.29700 0.05290 0.04900 H61 0.02730 0.34720 0.14350 0.06100 H62 0.00280 0.28990 0.21440 0.03800 H81 -0.07250 0.39760 0.09090 0.07100 H82 -0.07280 0.39090 -0.05380 0.07700 H83 -0.14680 0.39410 0.02430 0.04600 H91 -0.14190 0.25080 0.15590 0.08900 H92 -0.12060 0.31050 0.22380 0.08400 H93 -0.19280 0.31040 0.14090 0.08600 H10 -0.12420 0.30220 -0.12060 0.05300 H111 0.20070 0.20450 0.01790 0.05400 H112 0.17570 0.14630 0.08500 0.06100 H113 0.20840 0.20250 0.15090 0.06100 H12 0.06700 0.15270 0.21060 0.06100 H131 0.06310 0.04310 0.19010 0.08100 H132 -0.00410 0.06580 0.18630 0.10100