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 0001287 _chemical_compound_source 'Monte Somma, Italy' _chemical_formula_sum 'Ca Si2 Al2 O8' _cell_length_a 8.1796 _cell_length_b 12.8747 _cell_length_c 14.172 _cell_angle_alpha 93.134 _cell_angle_beta 115.885 _cell_angle_gamma 91.236 _cell_volume 1338.993 _exptl_crystal_density_diffrn 2.760 _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 0.26590 0.98670 0.08640 Cazoo 0.26830 0.03100 0.54320 Caoio 0.77360 0.53530 0.54210 Cazio 0.76390 0.50730 0.07260 Si1ooo 0.00943 0.15921 0.10431 Si1ooi 0.50642 0.65607 0.60405 Al1ozo 0.00686 0.16144 0.61159 Al1ozi 0.49873 0.66584 0.11241 Al1moo 0.99183 0.81512 0.11768 Al1moi 0.50729 0.31446 0.62106 Si1mzo 0.00562 0.81555 0.61318 Si1mzi 0.50475 0.31999 0.11010 Al2ooo 0.68550 0.11328 0.15213 Al2ooi 0.19092 0.61128 0.66670 Si2ozo 0.68167 0.10381 0.66452 Si2ozi 0.17104 0.60662 0.14988 Si2moo 0.67387 0.88314 0.18747 Si2moi 0.17684 0.37946 0.67384 Al2mzo 0.68135 0.87236 0.67340 Al2mzi 0.18644 0.37727 0.18105 Oa1oo 0.02420 0.12420 -0.00510 Oa1oi 0.49120 0.62510 0.48700 Oa1zo 0.97970 0.12520 0.48320 Oa1zi 0.51760 0.62490 0.99680 Oa2oo 0.57600 0.99020 0.14260 Oa2oi 0.07300 0.48810 0.63450 Oa2zo 0.57280 0.98930 0.63730 Oa2zi 0.07260 0.49240 0.13910 Obooo 0.81430 0.10110 0.08030 Obooi 0.33050 0.59640 0.60340 Obozo 0.81200 0.09750 0.60580 Obozi 0.28710 0.60390 0.08110 Obmoo 0.81710 0.85480 0.14240 Obmoi 0.29840 0.35630 0.61160 Obmzo 0.81110 0.85230 0.60410 Obmzi 0.34140 0.35820 0.13230 Ocooo 0.01640 0.28010 0.13680 Ocooi 0.50840 0.77680 0.63440 Ocozo 0.02010 0.28990 0.64770 Ocozi 0.50870 0.79650 0.14990 Ocmoo 0.00000 0.68000 0.10380 Ocmoi 0.51680 0.17930 0.61040 Ocmzo 0.00840 0.68850 0.60060 Ocmzi 0.50710 0.19590 0.09760 Odooo 0.18320 0.10620 0.19220 Odooi 0.70120 0.60790 0.68000 Odozo 0.21360 0.10250 0.68400 Odozi 0.69350 0.60430 0.20130 Odmoo 0.20380 0.87320 0.21080 Odmoi 0.69000 0.36360 0.73170 Odmzo 0.17420 0.85690 0.71830 Odmzi 0.69920 0.36920 0.19830 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 0.00711 0.02589 0.01229 -0.00096 0.00331 -0.00662 Cazoo 0.00739 0.01587 0.01065 0.00382 0.00284 -0.00165 Caoio 0.00520 0.01169 0.00983 0.00239 0.00095 -0.00248 Cazio 0.00438 0.03424 0.02294 0.00430 -0.00095 -0.02233 Si1ooo 0.00654 0.00585 0.00787 0.00110 0.00530 0.00058 Si1ooi 0.00561 0.00618 0.00336 -0.00163 0.00090 0.00008 Al1ozo 0.00558 0.00418 0.00901 -0.00029 0.00620 -0.00066 Al1ozi 0.00432 0.00868 0.00188 -0.00053 -0.00085 0.00008 Al1moo 0.00506 0.00852 0.00442 0.00000 0.00265 -0.00008 Al1moi 0.00517 0.00409 0.00492 0.00196 0.00180 0.00000 Si1mzo 0.00646 0.00760 0.00393 0.00172 0.00227 0.00116 Si1mzi 0.00534 0.00509 0.00533 0.00292 0.00227 -0.00008 Al2ooo 0.00690 0.00543 0.00623 -0.00019 0.00227 -0.00017 Al2ooi 0.00356 0.00551 0.00615 0.00134 0.00213 0.00025 Si2ozo 0.00504 0.00484 0.00656 -0.00043 0.00095 0.00025 Si2ozi 0.00282 0.00551 0.00598 -0.00067 0.00161 -0.00116 Si2moo 0.00383 0.00509 0.00680 0.00158 0.00317 0.00000 Si2moi 0.00419 0.00434 0.00541 0.00129 0.00232 -0.00017 Al2mzo 0.00602 0.00685 0.00549 0.00153 -0.00014 0.00157 Al2mzi 0.00408 0.00585 0.00639 0.00053 0.00331 0.00058 Oa1oo 0.01368 0.01086 0.00901 0.00096 0.00710 0.00165 Oa1oi 0.00547 0.01253 0.00328 0.00143 0.00142 -0.00083 Oa1zo 0.01368 0.00585 0.00901 0.00430 0.00568 0.00248 Oa1zi 0.00821 0.01253 0.00164 -0.00382 0.00237 -0.00248 Oa2oo 0.00547 0.00167 0.00983 0.00239 0.00142 0.00331 Oa2oi 0.00274 0.01002 0.01147 -0.00287 -0.00142 -0.00165 Oa2zo 0.00547 0.00251 0.01147 0.00574 0.00189 0.00414 Oa2zi 0.00547 0.01002 0.01475 0.00335 0.00474 0.00000 Obooo 0.01095 0.00919 0.01065 -0.00143 0.00521 -0.00414 Obooi 0.01368 0.00752 0.01475 0.00000 0.01231 -0.00165 Obozo 0.00547 0.00835 0.00983 -0.00191 0.00474 -0.00414 Obozi 0.00711 0.01336 0.01311 -0.00382 0.00710 -0.00083 Obmoo 0.01095 0.01587 0.02294 -0.00048 0.01610 -0.00248 Obmoi 0.01368 0.01253 0.01065 0.00191 0.00852 -0.00331 Obmzo 0.00547 0.01420 0.00983 0.00621 0.00663 0.00496 Obmzi 0.01368 0.01921 0.02376 0.00526 0.01279 -0.00165 Ocooo 0.01368 0.00585 0.01311 -0.00048 0.00758 0.00165 Ocooi 0.00547 0.00418 0.01065 -0.00574 0.00095 -0.00662 Ocozo 0.01587 0.00919 0.01557 -0.00096 0.00900 -0.00083 Ocozi 0.01095 0.00752 0.01311 -0.00143 0.00474 -0.00083 Ocmoo 0.00547 0.01169 0.01147 0.00143 0.00142 -0.00165 Ocmoi 0.01177 0.00251 0.01147 -0.00048 0.00189 -0.00083 Ocmzo 0.00930 0.00919 0.00737 0.00239 0.00237 0.00248 Ocmzi 0.01259 0.00585 0.01557 0.00143 0.00331 -0.00083 Odooo 0.01067 0.01420 0.00656 0.00382 0.00189 0.00000 Odooi 0.00547 0.01086 0.00983 0.00382 0.00000 0.00165 Odozo 0.01368 0.01503 0.00410 0.00143 0.00474 -0.00165 Odozi 0.01368 0.01002 0.00574 0.00335 0.00331 0.00165 Odmoo 0.00547 0.01169 0.00819 0.00048 -0.00189 -0.00662 Odmoi 0.01368 0.01837 0.00901 0.00048 0.00000 0.00000 Odmzo 0.00821 0.01336 0.00574 -0.00096 -0.00616 -0.00248 Odmzi 0.00821 0.01670 0.00983 0.00191 -0.00189 -0.00165