data_global _chemical_name_mineral 'Aenigmatite' loop_ _publ_author_name 'Cannillo E' 'Mazzi F' 'Fang J H' 'Robinson P D' 'Ohya Y' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 427 _journal_page_last 446 _publ_section_title ; The crystal structure of aenigmatite sample FRO ; _database_code_amcsd 225 _chemical_formula_sum 'Fe5.16 Ti1.1 Na2 Si5.74 O20' _cell_length_a 10.406 _cell_length_b 10.813 _cell_length_c 8.926 _cell_angle_alpha 104.93 _cell_angle_beta 96.87 _cell_angle_gamma 125.32 _cell_volume 744.464 _exptl_crystal_density_diffrn 3.872 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.0 0.0 0.5 0.89 2.0 Ti1 0.0 0.0 0.5 0.11 2.0 Fe2 0.0 0.5 0.0 0.87 2.0 Ti2 0.0 0.5 0.0 0.13 2.0 Fe3 0.3214 0.8528 0.1779 0.95 2.0 Ti3 0.3214 0.8528 0.1779 0.05 2.0 Fe4 0.7655 0.8199 0.1511 0.76 2.0 Ti4 0.7655 0.8199 0.1511 0.24 2.0 Fe5 0.0961 0.9392 0.053 0.9 2.0 Ti5 0.0961 0.9392 0.053 0.1 2.0 Fe6 0.5959 0.9432 0.0661 1.0 2.0 Ti7 0.997 0.7434 0.2577 0.59 2.0 Fe7 0.997 0.7434 0.2577 0.41 2.0 Na1 0.2089 0.6298 0.3893 1.0 2.0 Na2 0.6607 0.6117 0.3741 1.0 2.0 Si1 0.4768 0.2345 0.3313 1.0 2.0 Si2 0.9864 0.2363 0.3466 1.0 2.0 Si3 0.7921 0.3435 0.2416 0.9 2.0 Fe3 0.7921 0.3435 0.2416 0.1 2.0 Si4 0.2772 0.3382 0.2252 0.95 2.0 Fe4 0.2772 0.3382 0.2252 0.05 2.0 Si5 0.6487 0.9448 0.4447 0.94 2.0 Fe5 0.6487 0.9448 0.4447 0.06 2.0 Si6 0.3528 0.5588 0.0501 0.95 2.0 Fe6 0.3528 0.5588 0.0501 0.05 2.0 O1 0.3542 0.0641 0.1621 1.0 0.00811 O2 0.8611 0.0666 0.1807 1.0 0.00545 O3 0.554 0.9534 0.2958 1.0 0.0095 O4 0.0151 0.9258 0.267 1.0 0.01051 O5 0.2353 0.8747 0.3933 1.0 0.00823 O6 0.7541 0.8843 0.3902 1.0 0.00798 O7 0.4929 0.1948 0.4973 1.0 0.0095 O8 0.9575 0.7755 0.4871 1.0 0.00735 O9 0.8996 0.323 0.3735 1.0 0.00963 O10 0.4034 0.3364 0.3529 1.0 0.01178 O11 0.6653 0.1744 0.0709 1.0 0.00722 O12 0.157 0.1688 0.0612 1.0 0.00722 O13 0.5233 0.7108 0.0393 1.0 0.00709 O14 0.0673 0.734 0.0757 1.0 0.00469 O15 0.2417 0.606 0.112 1.0 0.01127 O16 0.751 0.6018 0.1275 1.0 0.00811 O17 0.4002 0.5015 0.1883 1.0 0.00659 O18 0.9363 0.5147 0.2264 1.0 0.01381 O19 0.1648 0.3649 0.3183 1.0 0.00785 O20 0.6731 0.3626 0.3366 1.0 0.01254 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.00581 0.00957 0.01332 0.00424 0.00426 0.00564 Ti1 0.00581 0.00957 0.01332 0.00424 0.00426 0.00564 Fe2 0.00549 0.00792 0.01466 0.00359 0.00557 0.00597 Ti2 0.00549 0.00792 0.01466 0.00359 0.00557 0.00597 Fe3 0.00775 0.00991 0.01566 0.00424 0.00426 0.00564 Ti3 0.00775 0.00991 0.01566 0.00424 0.00426 0.00564 Fe4 0.00936 0.01057 0.01566 0.00555 0.0059 0.00663 Ti4 0.00936 0.01057 0.01566 0.00555 0.0059 0.00663 Fe5 0.0113 0.01123 0.01765 0.0062 0.00689 0.00929 Ti5 0.0113 0.01123 0.01765 0.0062 0.00689 0.00929 Fe6 0.00969 0.01123 0.01466 0.00555 0.00623 0.0073 Ti7 0.0071 0.00792 0.01266 0.00392 0.0059 0.00597 Fe7 0.0071 0.00792 0.01266 0.00392 0.0059 0.00597 Na1 0.0071 0.00825 0.01199 0.00718 0.00557 0.00464 Na2 0.00484 0.0109 0.01999 0.00229 0.00394 0.00796 Si1 0.00323 0.00363 0.007 0.00098 0.00262 0.00232 Si2 0.00258 0.00231 0.01033 0.00131 0.00361 0.00365 Si3 0.00355 0.0033 0.00766 0.00131 0.00262 0.00332 Fe3 0.00355 0.0033 0.00766 0.00131 0.00262 0.00332 Si4 0.00549 0.00594 0.01033 0.00261 0.00295 0.00398 Fe4 0.00549 0.00594 0.01033 0.00261 0.00295 0.00398 Si5 0.00613 0.00792 0.00799 0.00522 0.00492 0.00497 Fe5 0.00613 0.00792 0.00799 0.00522 0.00492 0.00497 Si6 0.00743 0.00462 0.01066 0.00424 0.00623 0.00497 Fe6 0.00743 0.00462 0.01066 0.00424 0.00623 0.00497