data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Wenk H R' 'Joswig W' 'Tagai T' 'Korekawa M' 'Smith B K' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 81 _journal_page_last 95 _publ_section_title ; The average structure of An 62-66 labradorite Note: studied with neutrons ; _database_code_amcsd 0019665 _chemical_compound_source 'Lake County, Oregon, USA' _chemical_formula_sum 'Ca.325 Na.175 Si1.174 Al.824 O4' _cell_length_a 8.1747 _cell_length_b 12.8706 _cell_length_c 7.1014 _cell_angle_alpha 93.461 _cell_angle_beta 116.086 _cell_angle_gamma 90.514 _cell_volume 669.302 _exptl_crystal_density_diffrn 2.704 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.26900 0.97500 0.17600 0.32500 Na1 0.26900 0.97500 0.17600 0.17500 Ca2 0.27300 0.03200 0.09800 0.32500 Na2 0.27300 0.03200 0.09800 0.17500 Si1 0.00530 0.16320 0.21520 0.58700 Al1 0.00530 0.16320 0.21520 0.41200 Si2 0.00340 0.81630 0.23140 0.58700 Al2 0.00340 0.81630 0.23140 0.41200 Si3 0.68310 0.10870 0.31580 0.58700 Al3 0.68310 0.10870 0.31580 0.41200 Si4 0.67960 0.87860 0.35840 0.58700 Al4 0.67960 0.87860 0.35840 0.41200 Oa1 0.00290 0.12790 0.97940 1.00000 Oa2 0.57940 0.99130 0.27840 1.00000 Obo 0.81230 0.10300 0.18820 1.00000 Obm 0.81600 0.85370 0.24440 1.00000 Oco 0.01450 0.28690 0.28230 1.00000 Ocm 0.01170 0.68680 0.21260 1.00000 Odo 0.19740 0.10650 0.38220 1.00000 Odm 0.19050 0.86560 0.42990 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 Ca1 0.01391 0.04341 0.03834 -0.00477 0.00189 -0.01407 Na1 0.01391 0.04341 0.03834 -0.00477 0.00189 -0.01407 Ca2 0.01363 0.02755 0.02050 0.01670 -0.00733 -0.01944 Na2 0.01363 0.02755 0.02050 0.01670 -0.00733 -0.01944 Si1 0.01336 0.01252 0.01394 -0.00191 0.00000 0.00124 Al1 0.01336 0.01252 0.01394 -0.00191 0.00000 0.00124 Si2 0.01309 0.01670 0.01271 0.00286 0.00071 0.00124 Al2 0.01309 0.01670 0.01271 0.00286 0.00071 0.00124 Si3 0.01391 0.15778 0.00943 0.00095 0.00047 -0.00083 Al3 0.01391 0.15778 0.00943 0.00095 0.00047 -0.00083 Si4 0.01281 0.01002 0.01210 -0.00239 -0.00071 -0.00041 Al4 0.01281 0.01002 0.01210 -0.00239 -0.00071 -0.00041 Oa1 0.03245 0.02421 0.01230 0.00239 0.00922 0.00414 Oa2 0.01336 0.01586 0.02132 -0.00048 0.00402 0.00083 Obo 0.02454 0.02171 0.02973 -0.00286 0.00922 -0.00496 Obm 0.02345 0.02588 0.05495 0.00286 0.01395 -0.00414 Oco 0.01936 0.02338 0.02624 -0.00382 0.00473 0.00621 Ocm 0.02345 0.03256 0.02399 0.00811 0.00520 0.00000 Odo 0.02018 0.02004 0.02050 0.00239 -0.00307 0.00414 Odm 0.02236 0.02588 0.02255 0.00334 -0.01868 -0.00372