data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Foit F F' 'Peacor D R' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 665 _journal_page_last 675 _publ_section_title ; The anorthite crystal structure at 410 and 830 C T = 830 C ; _database_code_amcsd 0000371 _chemical_formula_sum 'Ca Si2 Al2 O8' _cell_length_a 8.223 _cell_length_b 12.915 _cell_length_c 14.204 _cell_angle_alpha 92.75 _cell_angle_beta 115.80 _cell_angle_gamma 91.02 _cell_volume 1355.280 _exptl_crystal_density_diffrn 2.727 _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_U_iso_or_equiv Ca(000) 0.27040 0.98310 0.08430 0.05573 Ca(z00) 0.27560 0.03250 0.54680 0.03458 Ca(0i0) 0.77370 0.52940 0.54880 0.03394 Ca(zi0) 0.76400 0.50530 0.06890 0.03458 Si1(0000) 0.01440 0.15560 0.10870 0.01646 Si1(00i0) 0.50110 0.66720 0.60020 0.01773 Si1(mz00) 0.99940 0.81040 0.61190 0.02153 Si1(mzi0) 0.50630 0.32340 0.11050 0.01267 Si2(0z00) 0.67420 0.10870 0.66580 0.01646 Si2(0zi0) 0.18420 0.60370 0.15350 0.01520 Si2(m000) 0.67630 0.88200 0.18640 0.01520 Si2(m0i0) 0.18140 0.38150 0.67350 0.01646 Al1(0z00) 0.00530 0.15860 0.60990 0.01900 Al1(0zi0) 0.50010 0.67350 0.11500 0.01013 Al1(m000) 0.99580 0.80880 0.11900 0.02026 Al1(m0i0) 0.50510 0.32170 0.61990 0.01267 Al2(0000) 0.69400 0.11730 0.15430 0.02786 Al2(00i0) 0.19110 0.61300 0.66740 0.00887 Al2(mz00) 0.68810 0.87250 0.67260 0.01520 Al2(mzio) 0.18570 0.37900 0.18190 0.02280 OA(1000) 0.01020 0.14130 0.99290 0.01267 OA(1z00) 0.96780 0.12760 0.48430 0.03040 OA(10i0) 0.49930 0.61220 0.48920 0.02280 OA(1zio) 0.52470 0.62690 0.99860 0.01520 OA(2000) 0.58170 0.99480 0.15560 0.01520 OA(2z00) 0.57750 0.98980 0.65030 0.02280 OA(20i0) 0.08220 0.48860 0.62820 0.01520 OA(2zi0) 0.07890 0.49190 0.12760 0.01267 OB(0000) 0.80460 0.11440 0.08660 0.03293 OB(0z00) 0.81330 0.10450 0.61100 0.03546 OB(00i0) 0.34030 0.59550 0.59940 0.02533 OB(0zi0) 0.29430 0.60640 0.08510 0.02280 OB(m000) 0.80080 0.84600 0.12550 0.04433 OB(mz00) 0.81420 0.85560 0.60150 0.02026 OB(m0i0) 0.31660 0.37060 0.62700 0.04559 OB(mzio) 0.34020 0.35690 0.13190 0.04686 OC(0000) 0.03650 0.27570 0.15150 0.03800 OC(0z00) 0.01080 0.29520 0.63420 0.02660 OC(00i0) 0.50170 0.78730 0.62260 0.01900 OC(0zi0) 0.52100 0.79670 0.15720 0.02786 OC(m000) 0.00210 0.67800 0.11870 0.02280 OC(mz00) 0.01140 0.69440 0.61460 0.01646 OC(m0i0) 0.52220 0.18610 0.60200 0.03040 OC(mzi0) 0.50600 0.18810 0.09180 0.02913 OD(0000) 0.17710 0.10530 0.19300 0.03166 OD(0z00) 0.20040 0.12260 0.69620 0.03673 OD(00i0) 0.70090 0.60930 0.68120 0.02280 OD(0zi0) 0.69960 0.59540 0.19180 0.01520 OD(m000) 0.19810 0.88320 0.20760 0.03293 OD(mz00) 0.16550 0.86390 0.71760 0.04939 OD(m0i0) 0.68800 0.36040 0.72400 0.02660 OD(mzi0) 0.70340 0.36210 0.20230 0.02153