data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Angel R J' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 1114 _journal_page_last 1119 _publ_section_title ; High-pressure structure of anorthite Sample: P = 1 bar ; _database_code_amcsd 0001194 _chemical_compound_source 'Val Pasmeda, Austria' _chemical_formula_sum 'Ca.5 Si Al O4' _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 '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 _atom_site_U_iso_or_equiv Caooo 0.26440 0.98600 0.08640 0.50000 0.01368 Cazoo 0.26870 0.03230 0.54350 0.50000 0.00203 Caoio 0.77380 0.53600 0.54160 0.50000 0.00760 Cazio 0.76320 0.50380 0.07540 0.50000 0.01482 Si1oo 0.00770 0.15740 0.10420 1.00000 0.00621 Al1oz 0.00260 0.16350 0.61230 1.00000 0.00583 Al1mo -0.00070 0.81450 0.11980 1.00000 0.00684 Si1mz 0.00520 0.81780 0.61170 1.00000 0.00659 Al2oo 0.68840 0.11250 0.15960 1.00000 0.00874 Si2oz 0.67630 0.10500 0.65680 1.00000 0.00811 Si2mo 0.67520 0.88100 0.18060 1.00000 0.00811 Al2mz 0.68380 0.87460 0.67710 1.00000 0.00621 Oa1o 0.00720 0.12390 -0.00860 1.00000 0.01659 Oa1z 0.99870 0.12510 0.49050 1.00000 0.01824 Oa2o 0.57390 0.98910 0.13920 1.00000 0.00988 Oa2z 0.57230 0.99060 0.63800 1.00000 0.00874 Oboo 0.82500 0.09840 0.09280 1.00000 0.01608 Oboz 0.79860 0.10000 0.59270 1.00000 0.01786 Obmo 0.80660 0.85510 0.12660 1.00000 0.02406 Obmz 0.82740 0.85480 0.61820 1.00000 0.02406 Ocoo 0.01160 0.27780 0.13440 1.00000 0.01064 Ocoz 0.01290 0.29380 0.64810 1.00000 0.01216 Ocmo 0.00880 0.67940 0.10750 1.00000 0.00899 Ocmz 0.00750 0.69210 0.59950 1.00000 0.01102 Odoo 0.19040 0.10660 0.18540 1.00000 0.01482 Odoz 0.20290 0.10350 0.69290 1.00000 0.01938 Odmo 0.19790 0.86920 0.22130 1.00000 0.02280 Odmz 0.18710 0.86340 0.70860 1.00000 0.03040