data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Angel R J' 'Carpenter M A' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 150 _journal_page_last 162 _publ_section_title ; Structural variation associated with compositional variation and order-disorder behavior in anorthite-rich feldspars ; _database_code_amcsd 0001286 _chemical_compound_source 'Val Pasmeda, Austria' _chemical_formula_sum 'Ca Si2 Al2 O8' _cell_length_a 8.175 _cell_length_b 12.873 _cell_length_c 14.170 _cell_angle_alpha 93.11 _cell_angle_beta 115.89 _cell_angle_gamma 91.28 _cell_volume 1337.803 _exptl_crystal_density_diffrn 2.763 _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 Caooo 0.26523 0.98609 0.08693 Cazoo 0.26832 0.03126 0.54304 Caoio 0.77351 0.53587 0.54123 Cazio 0.76369 0.50512 0.07510 Si1ooo 0.00904 0.15894 0.10386 Si1ooi 0.50665 0.65605 0.60445 Al1ozo 0.00690 0.16089 0.61115 Al1ozi 0.49879 0.66603 0.11286 Al1moo 0.99092 0.81531 0.11757 Al1moi 0.50825 0.31457 0.62136 Si1mzo 0.00575 0.81526 0.61320 Si1mzi 0.50496 0.32029 0.11026 Al2ooo 0.68435 0.11315 0.15122 Al2ooi 0.19100 0.61115 0.66770 Si2ozo 0.68169 0.10345 0.66468 Si2ozi 0.17068 0.60668 0.14905 Si2moo 0.67389 0.88291 0.18770 Si2moi 0.17613 0.37932 0.67334 Al2mzo 0.68138 0.87158 0.67242 Al2mzi 0.18553 0.37759 0.18164 Oa1oo 0.02635 0.12457 -0.00428 Oa1oi 0.48603 0.62359 0.48586 Oa1zo 0.98113 0.12562 0.48359 Oa1zi 0.51786 0.62378 0.99651 Oa2oo 0.57574 0.99057 0.14338 Oa2oi 0.07210 0.48813 0.63456 Oa2zo 0.57228 0.98916 0.63698 Oa2zi 0.07158 0.49243 0.13830 Obooo 0.81332 0.10161 0.07982 Obooi 0.33309 0.59521 0.60532 Obozo 0.81173 0.09671 0.60573 Obozi 0.28569 0.60336 0.07915 Obmoo 0.81766 0.85491 0.14437 Obmoi 0.29842 0.35545 0.61105 Obmzo 0.81051 0.85210 0.60254 Obmzi 0.34213 0.35770 0.13423 Ocooo 0.01512 0.27924 0.13539 Ocooi 0.50954 0.77721 0.63499 Ocozo 0.02009 0.28987 0.64767 Ocozi 0.50873 0.79649 0.14990 Ocmoo 0.00000 0.67999 0.10383 Ocmoi 0.51681 0.17933 0.61037 Ocmzo 0.00842 0.68854 0.60059 Ocmzi 0.50708 0.19585 0.09759 Odooo 0.18316 0.10620 0.19221 Odooi 0.70057 0.60747 0.67826 Odozo 0.21355 0.10335 0.68352 Odozi 0.68942 0.60354 0.20053 Odmoo 0.20373 0.87344 0.20979 Odmoi 0.68899 0.36361 0.73272 Odmzo 0.17272 0.85643 0.71921 Odmzi 0.70014 0.37048 0.19680 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 Caooo 0.00894 0.02480 0.01286 -0.00081 0.00407 -0.00579 Cazoo 0.00828 0.01327 0.00967 0.00287 0.00265 0.00000 Caoio 0.00757 0.01252 0.00975 0.00258 0.00185 -0.00083 Cazio 0.00623 0.02621 0.01892 0.00339 0.00161 -0.01158 Si1ooo 0.00547 0.00693 0.00631 -0.00167 0.00232 0.00000 Si1ooi 0.00798 0.00726 0.00754 -0.00105 0.00331 0.00000 Al1ozo 0.00705 0.00710 0.00762 0.00076 0.00364 0.00165 Al1ozi 0.00940 0.00751 0.00524 0.00029 0.00374 0.00000 Al1moo 0.00508 0.00943 0.00680 0.00091 0.00270 0.00000 Al1moi 0.00675 0.00626 0.00590 0.00215 0.00166 0.00000 Si1mzo 0.00697 0.00902 0.00442 0.00043 0.00156 0.00000 Si1mzi 0.00828 0.00793 0.00704 0.00172 0.00402 0.00000 Al2ooo 0.00640 0.00760 0.00680 -0.00014 0.00213 0.00000 Al2ooi 0.00609 0.00685 0.00745 -0.00076 0.00237 0.00000 Si2ozo 0.00541 0.00609 0.00729 0.00086 0.00175 0.00000 Si2ozi 0.00604 0.00634 0.00795 -0.00091 0.00227 0.00000 Si2moo 0.00732 0.00793 0.00663 0.00072 0.00326 0.00000 Si2moi 0.00615 0.00568 0.00737 0.00076 0.00279 0.00000 Al2mzo 0.00670 0.00601 0.00696 0.00139 0.00213 0.00000 Al2mzi 0.00547 0.00543 0.00729 0.00091 0.00166 0.00083 Oa1oo 0.01462 0.01019 0.00762 0.00038 0.00743 0.00000 Oa1oi 0.01383 0.01185 0.00483 0.00234 0.00369 0.00083 Oa1zo 0.01211 0.01002 0.00778 0.00258 0.00606 0.00165 Oa1zi 0.01211 0.01144 0.00762 0.00048 0.00360 0.00083 Oa2oo 0.00558 0.00501 0.01270 0.00344 0.00085 0.00331 Oa2oi 0.00697 0.00551 0.01384 0.00000 0.00416 0.00000 Oa2zo 0.00678 0.00618 0.01245 0.00196 -0.00009 0.00083 Oa2zi 0.00803 0.00376 0.01704 -0.00186 0.00738 0.00000 Obooo 0.00987 0.01060 0.00868 -0.00215 0.00336 -0.00083 Obooi 0.00910 0.01044 0.01229 -0.00053 0.00700 0.00000 Obozo 0.00929 0.01152 0.00819 -0.00588 0.00369 -0.00165 Obozi 0.01200 0.01169 0.01507 -0.00115 0.00871 -0.00083 Obmoo 0.00834 0.02279 0.01687 0.00535 0.00823 0.00000 Obmoi 0.01052 0.01102 0.00975 0.00239 0.00506 0.00000 Obmzo 0.00746 0.01369 0.01196 0.00148 0.00412 0.00248 Obmzi 0.01410 0.01812 0.01786 0.00435 0.00932 -0.00083 Ocooo 0.01673 0.00785 0.01630 -0.00119 0.00937 0.00000 Ocooi 0.00768 0.01144 0.01335 -0.00139 0.00454 -0.00165 Ocozo 0.01580 0.00943 0.01589 -0.00119 0.00894 -0.00083 Ocozi 0.01085 0.00743 0.01335 -0.00139 0.00483 0.00000 Ocmoo 0.00536 0.01202 0.01114 0.00153 0.00132 -0.00083 Ocmoi 0.01164 0.00284 0.01122 -0.00053 0.00203 0.00000 Ocmzo 0.00921 0.00943 0.00762 0.00215 0.00241 0.00165 Ocmzi 0.01268 0.00551 0.01589 0.00158 0.00317 -0.00083 Odooo 0.01055 0.01403 0.00655 0.00392 0.00180 0.00000 Odooi 0.00656 0.01778 0.00876 0.00124 0.00033 0.00000 Odozo 0.00836 0.00977 0.00770 0.00081 0.00114 0.00000 Odozi 0.00973 0.01244 0.00655 0.00263 -0.00019 0.00248 Odmoo 0.00571 0.01478 0.00500 0.00024 -0.00151 -0.00083 Odmoi 0.01290 0.01394 0.00975 0.00139 -0.00199 0.00083 Odmzo 0.01342 0.01603 0.00565 -0.00191 -0.00175 -0.00248 Odmzi 0.01219 0.01327 0.00598 0.00062 0.00076 -0.00083