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 = 31 kbar ; _database_code_amcsd 0001196 _chemical_compound_source 'Val Pasmeda, Austria' _chemical_formula_sum 'Ca Si2 Al2 O8' _cell_length_a 8.042 _cell_length_b 12.748 _cell_length_c 13.964 _cell_angle_alpha 92.20 _cell_angle_beta 115.27 _cell_angle_gamma 92.65 _cell_volume 1290.523 _exptl_crystal_density_diffrn 2.864 _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_U_iso_or_equiv Caooo 0.26820 0.03480 0.04010 0.00557 Cazoo 0.26530 0.00550 0.57670 0.01013 Si1oo 0.00500 0.15650 0.10330 0.00405 Al1oz 0.99660 0.16010 0.61360 0.00760 Al1mo 0.99880 0.81060 0.12090 0.00507 Si1mz 0.00360 0.81630 0.61110 0.00798 Al2oo 0.68620 0.11080 0.16730 0.00494 Si2oz 0.67000 0.10270 0.64980 0.00494 Si2mo 0.66850 0.87890 0.17390 0.00481 Al2mz 0.68150 0.87310 0.68420 0.00633 Oa1o 0.98200 0.12600 0.98380 0.00507 Oa1z 0.02300 0.12600 0.49660 0.00507 Oa2o 0.56400 0.98500 0.13460 0.00507 Oa2z 0.57400 0.99100 0.64540 0.00380 Oboo 0.83300 0.09200 0.10710 0.00887 Oboz 0.78200 0.09700 0.57620 0.00507 Obmo 0.78700 0.85800 0.10810 0.00380 Obmz 0.84000 0.84800 0.63720 0.00760 Ocoo 0.00600 0.28200 0.13500 0.01393 Ocoz 0.01500 0.28800 0.65340 0.01140 Ocmo 0.99600 0.67600 0.10610 0.01140 Ocmz 0.00600 0.69100 0.60100 0.01267 Odoo 0.20100 0.11000 0.17500 0.00887 Odoz 0.18800 0.09400 0.69740 0.00633 Odmo 0.17900 0.86200 0.23400 0.01520 Odmz 0.20700 0.86800 0.69800 0.01140