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 sample #115082a ; _database_code_amcsd 0001289 _chemical_compound_source 'South of Blantyre, Nyasalad (Malawi)' _chemical_formula_sum 'Ca.5 Si Al O4' _cell_length_a 8.178 _cell_length_b 12.870 _cell_length_c 14.175 _cell_angle_alpha 93.17 _cell_angle_beta 115.97 _cell_angle_gamma 91.15 _cell_volume 1337.598 _exptl_crystal_density_diffrn 2.763 _symmetry_space_group_name_H-M 'I -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Caooo 0.26580 0.98590 0.08650 0.50000 Cazoo 0.26810 0.03010 0.54590 0.50000 Caoio 0.77370 0.53500 0.54290 0.50000 Cazio 0.76360 0.50200 0.07700 0.50000 Si1oo 0.00780 0.15800 0.10420 1.00000 Al1oz 0.00250 0.16420 0.61190 1.00000 Al1mo -0.00010 0.81510 0.11940 1.00000 Si1mz 0.00540 0.81760 0.61200 1.00000 Al2oo 0.68790 0.11200 0.15880 1.00000 Si2oz 0.67650 0.10540 0.65770 1.00000 Si2mo 0.67600 0.88150 0.18130 1.00000 Al2mz 0.68310 0.87480 0.67660 1.00000 Oa1o 0.00760 0.12470 -0.00870 1.00000 Oa1z -0.00350 0.12480 0.48930 1.00000 Oa2o 0.57560 0.99010 0.13960 1.00000 Oa2z 0.57170 0.99100 0.63760 1.00000 Oboo 0.82160 0.09940 0.09100 1.00000 Oboz 0.79940 0.10060 0.59360 1.00000 Obmo 0.80880 0.85490 0.12820 1.00000 Obmz 0.82240 0.85500 0.61530 1.00000 Ocoo 0.01200 0.27870 0.13530 1.00000 Ocoz 0.01440 0.29410 0.64840 1.00000 Ocmo 0.00760 0.67990 0.10730 1.00000 Ocmz 0.00780 0.69200 0.59950 1.00000 Odoo 0.19100 0.10650 0.18690 1.00000 Odoz 0.20290 0.10350 0.69150 1.00000 Odmo 0.19760 0.86850 0.21930 1.00000 Odmz 0.18540 0.86250 0.71050 1.00000 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 0.00983 0.03171 0.01555 -0.00095 0.00615 -0.00909 Cazoo 0.00901 0.01669 0.01310 0.00334 0.00331 -0.00248 Caoio 0.00929 0.01669 0.01228 0.00430 0.00331 -0.00248 Cazio 0.00792 0.02086 0.01392 0.00286 0.00473 -0.00496 Si1oo 0.00738 0.00835 0.00655 -0.00048 0.00378 0.00083 Al1oz 0.00765 0.00835 0.00655 -0.00095 0.00378 0.00000 Al1mo 0.01038 0.00835 0.00655 0.00239 0.00520 0.00083 Si1mz 0.00792 0.00835 0.00655 0.00239 0.00331 0.00083 Al2oo 0.00683 0.00668 0.01555 0.00048 0.00473 0.00000 Si2oz 0.00710 0.00751 0.01473 0.00000 0.00567 -0.00165 Si2mo 0.00683 0.00751 0.01392 0.00143 0.00284 0.00248 Al2mz 0.00792 0.00751 0.00982 0.00191 0.00520 0.00248 Oa1o 0.03005 0.01502 0.00900 0.00430 0.01277 0.00165 Oa1z 0.03142 0.01252 0.01310 0.00095 0.01702 0.00083 Oa2o 0.00956 0.00835 0.01473 0.00191 0.00567 0.00248 Oa2z 0.00519 0.00751 0.01310 0.00095 0.00331 0.00165 Oboo 0.01421 0.01252 0.03520 -0.00430 0.01797 -0.00579 Oboz 0.01940 0.01252 0.04175 -0.00382 0.02506 -0.00744 Obmo 0.01666 0.01753 0.06057 0.00239 0.02459 -0.00413 Obmz 0.02267 0.02003 0.05075 0.00621 0.02932 0.00579 Ocoo 0.01393 0.00751 0.01719 -0.00191 0.00851 -0.00331 Ocoz 0.01229 0.01085 0.01555 -0.00191 0.00662 -0.00083 Ocmo 0.01284 0.00835 0.01310 0.00382 0.00520 0.00165 Ocmz 0.01612 0.01001 0.01228 0.00239 0.00473 0.00000 Odoo 0.01257 0.01419 0.01555 0.00334 -0.00189 0.00165 Odoz 0.01721 0.01335 0.01965 0.00239 -0.00473 0.00248 Odmo 0.01093 0.01836 0.02701 0.00334 -0.00851 -0.00826 Odmz 0.02404 0.02253 0.02947 0.00859 -0.00946 -0.01074