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 0001288 _chemical_compound_source 'Monte Somma, Italy' _chemical_formula_sum 'Ca.5 Si Al O4' _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 '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 0.26590 0.98610 0.08690 0.50000 Cazoo 0.26810 0.03040 0.54500 0.50000 Caoio 0.77350 0.53530 0.54220 0.50000 Cazio 0.76370 0.50300 0.07700 0.50000 Si1oo 0.00800 0.15770 0.10420 1.00000 Al1oz 0.00280 0.16350 0.61190 1.00000 Al1mo 0.00040 0.81480 0.11940 1.00000 Si1mz 0.00520 0.81780 0.61160 1.00000 Al2oo 0.68820 0.11230 0.15950 1.00000 Si2oz 0.67640 0.10520 0.65720 1.00000 Si2mo 0.67540 0.88130 0.18060 1.00000 Al2mz 0.68380 0.87490 0.67720 1.00000 Oa1o 0.00710 0.12440 -0.00940 1.00000 Oa1z 0.00110 0.12530 0.49020 1.00000 Oa2o 0.57430 0.98930 0.13910 1.00000 Oa2z 0.57280 -0.00940 0.63820 1.00000 Oboo 0.82260 0.09880 0.09220 1.00000 Oboz 0.79940 0.10050 0.59340 1.00000 Obmo 0.80720 0.85550 0.12660 1.00000 Obmz 0.82470 0.85530 0.61700 1.00000 Ocoo 0.01240 0.27830 0.13560 1.00000 Ocoz 0.01410 0.29350 0.64850 1.00000 Ocmo 0.00760 0.68000 0.10720 1.00000 Ocmz 0.00830 0.69210 0.60010 1.00000 Odoo 0.19190 0.10660 0.18550 1.00000 Odoz 0.20420 0.10340 0.69260 1.00000 Odmo 0.19730 0.86840 0.22070 1.00000 Odmz 0.18640 0.86290 0.70830 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 0.00547 0.02422 0.01229 -0.00096 0.00331 -0.00744 Cazoo 0.00547 0.01420 0.01065 0.00382 0.00047 -0.00248 Caoio 0.00629 0.01253 0.01065 0.00287 0.00189 -0.00165 Cazio 0.00711 0.01921 0.00901 0.00287 0.00095 -0.00579 Si1oo 0.00684 0.00752 0.00574 0.00000 0.00331 0.00000 Al1oz 0.00657 0.00752 0.00656 -0.00096 0.00331 0.00000 Al1mo 0.00930 0.00668 0.00574 0.00096 0.00379 0.00000 Si1mz 0.00657 0.00752 0.00574 0.00239 0.00237 0.00000 Al2oo 0.00602 0.00668 0.01557 0.00048 0.00426 -0.00083 Si2oz 0.00602 0.00585 0.01639 -0.00143 0.00568 -0.00248 Si2mo 0.00493 0.00585 0.01475 0.00143 0.00237 0.00248 Al2mz 0.00575 0.00752 0.00901 0.00191 0.00237 0.00248 Oa1o 0.02764 0.01253 0.00819 -0.00096 0.01089 -0.00083 Oa1z 0.03120 0.01002 0.01475 0.00048 0.01705 0.00000 Oa2o 0.00438 0.00752 0.01311 0.00048 0.00142 0.00248 Oa2z 0.00547 0.00668 0.01311 0.00382 0.00331 0.00165 Oboo 0.01450 0.00835 0.03851 -0.00335 0.01847 -0.00827 Oboz 0.01615 0.01336 0.03851 -0.00717 0.02083 -0.00993 Obmo 0.01943 0.01503 0.06801 0.00000 0.03078 -0.00744 Obmz 0.02217 0.01837 0.04916 0.01052 0.02936 0.00993 Ocoo 0.00958 0.00668 0.01229 -0.00143 0.00426 -0.00248 Ocoz 0.01368 0.00668 0.01721 -0.00382 0.00710 -0.00331 Ocmo 0.01341 0.00668 0.01475 0.00191 0.00568 0.00083 Ocmz 0.01040 0.01086 0.00983 0.00191 0.00189 -0.00331 Odoo 0.01040 0.01420 0.01393 0.00574 -0.00616 0.00000 Odoz 0.01998 0.01169 0.01885 0.00143 -0.00616 0.00248 Odmo 0.01095 0.02004 0.03114 0.00335 -0.00900 -0.01324 Odmz 0.01916 0.02422 0.02868 0.01052 -0.01989 -0.01654