data_global _chemical_name_mineral 'Bytownite' loop_ _publ_author_name 'Facchinelli A' 'Bruno E' 'Chiari G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 35 _journal_year 1979 _journal_page_first 34 _journal_page_last 42 _publ_section_title ; The structure of bytownite quenched from 1723 K Sample: non-split model Note: T and O anisoB's from ICSD ; _database_code_amcsd 0009655 _chemical_compound_source 'satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy' _chemical_formula_sum 'Ca.43 Na.07 (Al.92 Si1.08) O4' _cell_length_a 8.183 _cell_length_b 12.883 _cell_length_c 14.186 _cell_angle_alpha 93.38 _cell_angle_beta 115.87 _cell_angle_gamma 90.82 _cell_volume 1341.964 _exptl_crystal_density_diffrn 2.732 _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 Ca000 0.26700 0.98560 0.08430 0.43000 0.04610 Na000 0.26700 0.98560 0.08430 0.07000 0.04610 Ca0i0 0.77530 0.53520 0.54430 0.43000 0.01305 Na0i0 0.77530 0.53520 0.54430 0.07000 0.01305 Caz00 0.27090 0.03020 0.54530 0.43000 0.01482 Naz00 0.27090 0.03020 0.54530 0.07000 0.01482 Cazi0 0.76320 0.50480 0.07200 0.43000 0.06497 Nazi0 0.76320 0.50480 0.07200 0.07000 0.06497 AlT10000 0.00730 0.15970 0.10500 0.21000 ? SiT10000 0.00730 0.15970 0.10500 0.79000 ? AlT10z00 0.00380 0.16390 0.61080 0.82000 ? SiT10z00 0.00380 0.16390 0.61080 0.18000 ? AlT1m000 0.00090 0.81510 0.11860 0.70000 ? SiT1m000 0.00090 0.81510 0.11860 0.30000 ? AlT1mz00 0.00310 0.81690 0.61260 0.19000 ? SiT1mz00 0.00310 0.81690 0.61260 0.81000 ? AlT20000 0.68700 0.11170 0.15900 0.70000 ? SiT20000 0.68700 0.11170 0.15900 0.30000 ? AlT20z00 0.67920 0.10650 0.65830 0.16000 ? SiT20z00 0.67920 0.10650 0.65830 0.84000 ? AlT2m000 0.67720 0.88110 0.18040 0.18000 ? SiT2m000 0.67720 0.88110 0.18040 0.82000 ? AlT2mz00 0.68280 0.87590 0.67770 0.72000 ? SiT2mz00 0.68280 0.87590 0.67770 0.28000 ? OA1000 0.00680 0.12650 0.99070 1.00000 ? OA1z00 0.00100 0.12600 0.49000 1.00000 ? OA2000 0.57650 0.99010 0.13950 1.00000 ? OA2z00 0.57470 0.99090 0.63840 1.00000 ? OB0000 0.81910 0.10100 0.09220 1.00000 ? OB0z00 0.80180 0.10220 0.59350 1.00000 ? OBm000 0.80960 0.85480 0.12520 1.00000 ? OBmz00 0.81970 0.85530 0.61730 1.00000 ? OC0000 0.01250 0.28200 0.13740 1.00000 ? OC0z00 0.01500 0.29320 0.64750 1.00000 ? OCm000 0.00950 0.68140 0.10780 1.00000 ? OCmz00 0.00830 0.68960 0.60200 1.00000 ? OD0000 0.19390 0.10650 0.18770 1.00000 ? OD0z00 0.20080 0.10400 0.69130 1.00000 ? ODm000 0.19420 0.86760 0.21750 1.00000 ? ODmz00 0.18720 0.86250 0.71170 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 Ca000 0.01809 0.08780 0.03284 -0.01341 0.00901 -0.03480 Na000 0.01809 0.08780 0.03284 -0.01341 0.00901 -0.03480 Ca0i0 0.01151 0.01756 0.00985 0.00383 0.00190 -0.00083 Na0i0 0.01151 0.01756 0.00985 0.00383 0.00190 -0.00083 Caz00 0.01288 0.01923 0.01314 0.00575 0.00380 -0.00249 Naz00 0.01288 0.01923 0.01314 0.00575 0.00380 -0.00249 Cazi0 0.01727 0.13045 0.04762 -0.00766 0.01044 -0.06132 Nazi0 0.01727 0.13045 0.04762 -0.00766 0.01044 -0.06132 AlT10000 0.01096 0.01338 0.00739 -0.00287 0.00332 0.00083 SiT10000 0.01096 0.01338 0.00739 -0.00287 0.00332 0.00083 AlT10z00 0.01179 0.01003 0.00493 -0.00239 0.00380 0.00083 SiT10z00 0.01179 0.01003 0.00493 -0.00239 0.00380 0.00083 AlT1m000 0.00987 0.01171 0.00328 0.00192 0.00237 0.00083 SiT1m000 0.00987 0.01171 0.00328 0.00192 0.00237 0.00083 AlT1mz00 0.01233 0.01254 0.00739 0.00287 0.00332 0.00166 SiT1mz00 0.01233 0.01254 0.00739 0.00287 0.00332 0.00166 AlT20000 0.00932 0.00836 0.00903 -0.00048 0.00190 0.00083 SiT20000 0.00932 0.00836 0.00903 -0.00048 0.00190 0.00083 AlT20z00 0.01042 0.00920 0.01150 0.00000 0.00285 0.00083 SiT20z00 0.01042 0.00920 0.01150 0.00000 0.00285 0.00083 AlT2m000 0.01042 0.00920 0.01150 0.00096 0.00332 0.00166 SiT2m000 0.01042 0.00920 0.01150 0.00096 0.00332 0.00166 AlT2mz00 0.01014 0.00753 0.00739 0.00000 0.00332 0.00331 SiT2mz00 0.01014 0.00753 0.00739 0.00000 0.00332 0.00331 OA1000 0.03234 0.02509 0.01067 0.00192 0.01376 0.00000 OA1z00 0.03262 0.01672 0.01396 0.00479 0.01233 0.00746 OA2000 0.01151 0.01003 0.01314 0.00000 0.00095 0.00414 OA2z00 0.01480 0.01254 0.01642 0.00000 0.00617 0.00414 OB0000 0.01782 0.02091 0.02627 -0.00431 0.01328 0.00000 OB0z00 0.02111 0.01589 0.02956 -0.00622 0.01613 -0.00580 OBm000 0.02028 0.02341 0.04352 -0.00144 0.01755 -0.00497 OBmz00 0.02357 0.02592 0.04023 0.00335 0.02230 0.00000 OC0000 0.02467 0.01672 0.01724 -0.00383 0.01233 0.00000 OC0z00 0.01371 0.01422 0.01888 -0.00670 0.00332 -0.00166 OCm000 0.01645 0.02258 0.01642 0.00383 0.00427 -0.00083 OCmz00 0.01754 0.01505 0.01067 0.00335 0.00000 0.00000 OD0000 0.01672 0.02091 0.01478 0.00287 0.00095 0.00497 OD0z00 0.01782 0.01756 0.01560 0.00096 -0.00190 0.00083 ODm000 0.01425 0.01840 0.02627 0.00192 -0.00806 -0.00414 ODmz00 0.02933 0.02676 0.02217 0.00383 -0.00142 -0.00331