data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Matsui T' 'Kimata M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 9 _journal_year 1997 _journal_page_first 333 _journal_page_last 344 _publ_section_title ; Crystal chemistry of synthetic Mn-bearing anorthite: Incorporation of MnAl2Si2O8 end-member into feldspar Note: U(1,1) for Obo altered to reproduce Uiso ; _database_code_amcsd 0006694 _chemical_formula_sum 'Mn.196 Ca.716 Na.045 (Al1.911 Si2.089) O8' _cell_length_a 8.131 _cell_length_b 12.847 _cell_length_c 7.069 _cell_angle_alpha 94.03 _cell_angle_beta 115.90 _cell_angle_gamma 90.72 _cell_volume 661.839 _exptl_crystal_density_diffrn 2.797 _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 _atom_site_U_iso_or_equiv MnM1 0.27380 0.03750 0.08870 0.14400 0.02030 CaM1 0.27380 0.03750 0.08870 0.35800 0.02030 NaM1 0.27380 0.03750 0.08870 0.02100 0.02030 CaM2 0.26810 0.01010 0.14070 0.17900 0.03880 MnM3 0.26920 -0.02750 0.18070 0.05200 0.04300 CaM3 0.26920 -0.02750 0.18070 0.17900 0.04300 NaM3 0.26920 -0.02750 0.18070 0.02400 0.04300 AlT1o 0.00550 0.15950 0.21420 0.55700 0.01340 SiT1o 0.00550 0.15950 0.21420 0.44300 0.01340 AlT1m 0.00110 0.81580 0.23200 0.43400 0.01230 SiT1m 0.00110 0.81580 0.23200 0.56600 0.01230 AlT2o 0.68160 0.10760 0.31390 0.45500 0.01330 SiT2o 0.68160 0.10760 0.31390 0.54500 0.01330 AlT2m 0.67660 0.87800 0.35980 0.46500 0.01270 SiT2m 0.67660 0.87800 0.35980 0.53500 0.01270 OA1 0.00490 0.12640 0.97850 1.00000 0.02290 OA2 0.57120 0.98980 0.27670 1.00000 0.01550 OBo 0.80940 0.09760 0.18090 1.00000 0.02560 OBm 0.81180 0.85330 0.24350 1.00000 0.03300 OCo 0.01190 0.28570 0.28840 1.00000 0.02330 OCm 0.00730 0.68530 0.20570 1.00000 0.02110 ODo 0.19950 0.10370 0.37650 1.00000 0.02330 ODm 0.18980 0.86460 0.43330 1.00000 0.03230 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 MnM1 0.01370 0.02520 0.01540 0.00790 0.00110 -0.00460 CaM1 0.01370 0.02520 0.01540 0.00790 0.00110 -0.00460 NaM1 0.01370 0.02520 0.01540 0.00790 0.00110 -0.00460 CaM2 0.00670 0.05340 0.03800 0.00860 -0.00240 -0.02950 MnM3 0.02030 0.07770 0.02970 -0.02280 0.01590 -0.03250 CaM3 0.02030 0.07770 0.02970 -0.02280 0.01590 -0.03250 NaM3 0.02030 0.07770 0.02970 -0.02280 0.01590 -0.03250 AlT1o 0.01290 0.01460 0.01100 -0.00300 0.00370 0.00260 SiT1o 0.01290 0.01460 0.01100 -0.00300 0.00370 0.00260 AlT1m 0.01200 0.01320 0.00940 0.00340 0.00250 0.00020 SiT1m 0.01200 0.01320 0.00940 0.00340 0.00250 0.00020 AlT2o 0.01110 0.01060 0.01540 0.00090 0.00350 0.00080 SiT2o 0.01110 0.01060 0.01540 0.00090 0.00350 0.00080 AlT2m 0.01170 0.01090 0.01310 0.00030 0.00310 0.00300 SiT2m 0.01170 0.01090 0.01310 0.00030 0.00310 0.00300 OA1 0.03490 0.02270 0.01420 0.00280 0.01330 0.00290 OA2 0.01460 0.01130 0.01860 -0.00010 0.00540 0.00240 OBo 0.02390 0.01880 0.03660 -0.00360 0.01600 0.00040 OBm 0.02390 0.02390 0.05350 0.00320 0.01980 0.00210 OCo 0.01920 0.02430 0.02540 -0.00410 0.00880 0.00390 OCm 0.01710 0.02180 0.01830 0.00490 0.00280 -0.00360 ODo 0.02190 0.02120 0.01770 0.00010 0.00030 0.00230 ODm 0.02320 0.02500 0.02820 0.00300 -0.00690 -0.00400