data_global _chemical_name_mineral 'Anorthite' loop_ _publ_author_name 'Klein S' 'Korekawa M' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1976 _journal_year 1976 _journal_page_first 66 _journal_page_last 69 _publ_section_title ; Die gemittelte Struktur des Labradorits _cod_database_code 1008757 ; _database_code_amcsd 0016634 _chemical_formula_sum 'Na.48 Ca.52 (Si2.5 Al1.5) O8' _cell_length_a 8.176 _cell_length_b 12.841 _cell_length_c 14.207 _cell_angle_alpha 93.53 _cell_angle_beta 116.27 _cell_angle_gamma 89.77 _cell_volume 1334.526 _exptl_crystal_density_diffrn 2.693 _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 Na1 0.26750 0.97280 0.08670 0.48000 Na2 0.26750 0.97280 0.58670 0.48000 Ca1 0.26960 0.02680 0.05200 0.52000 Ca2 0.26960 0.02680 0.55200 0.52000 Si1 0.68230 0.87970 0.17380 0.62500 Si2 0.68230 0.87970 0.67380 0.62500 Al1 0.68230 0.87970 0.17380 0.37500 Al2 0.68230 0.87970 0.67380 0.37500 Si3 0.68620 0.10950 0.15850 0.62500 Si4 0.68620 0.10950 0.65850 0.62500 Al3 0.68620 0.10950 0.15850 0.37500 Al4 0.68620 0.10950 0.65850 0.37500 Si5 0.00360 0.81770 0.11590 0.62500 Si6 0.00360 0.81770 0.61590 0.62500 Al5 0.00360 0.81770 0.11590 0.37500 Al6 0.00360 0.81770 0.61590 0.37500 Si7 0.00600 0.16470 0.10690 0.62500 Si8 0.00600 0.16470 0.60690 0.62500 Al7 0.00600 0.16470 0.10690 0.37500 Al8 0.00600 0.16470 0.60690 0.37500 O1 0.18840 0.86700 0.21580 1.00000 O2 0.18840 0.86700 0.71580 1.00000 O3 0.19870 0.10770 0.19180 1.00000 O4 0.19870 0.10770 0.69180 1.00000 O5 0.01490 0.68880 0.10850 1.00000 O6 0.01490 0.68880 0.60850 1.00000 O7 0.01400 0.29190 0.13900 1.00000 O8 0.01400 0.29190 0.63900 1.00000 O9 0.31110 0.35370 0.12320 1.00000 O10 0.31110 0.35370 0.62320 1.00000 O11 0.31210 0.60660 0.09490 1.00000 O12 0.31210 0.60660 0.59490 1.00000 O13 0.08210 0.49360 0.13900 1.00000 O14 0.08210 0.49360 0.63900 1.00000 O15 0.00370 0.12970 0.98960 1.00000 O16 0.00370 0.12970 0.48960 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 Na1 0.84359 19.37677 6.79406 -2.33101 0.66075 -7.83812 Na2 0.84359 19.37677 6.79406 -2.33101 0.66075 -7.83812 Ca1 3.42880 21.37266 18.33579 1.95044 0.99113 -6.43551 Ca2 3.42880 21.37266 18.33579 1.95044 0.99113 -6.43551 Si1 1.68719 4.90656 3.84724 0.23786 0.33038 1.40261 Si2 1.68719 4.90656 3.84724 0.23786 0.33038 1.40261 Al1 1.68719 4.90656 3.84724 0.23786 0.33038 1.40261 Al2 1.68719 4.90656 3.84724 0.23786 0.33038 1.40261 Si3 1.52391 3.99178 4.01095 0.85629 0.18879 -0.08251 Si4 1.52391 3.99178 4.01095 0.85629 0.18879 -0.08251 Al3 1.52391 3.99178 4.01095 0.85629 0.18879 -0.08251 Al4 1.52391 3.99178 4.01095 0.85629 0.18879 -0.08251 Si5 2.06816 7.73407 2.94682 2.37858 0.28318 0.57755 Si6 2.06816 7.73407 2.94682 2.37858 0.28318 0.57755 Al5 2.06816 7.73407 2.94682 2.37858 0.28318 0.57755 Al6 2.06816 7.73407 2.94682 2.37858 0.28318 0.57755 Si7 2.23144 9.23099 3.60167 -0.99900 0.51916 1.65013 Si8 2.23144 9.23099 3.60167 -0.99900 0.51916 1.65013 Al7 2.23144 9.23099 3.60167 -0.99900 0.51916 1.65013 Al8 2.23144 9.23099 3.60167 -0.99900 0.51916 1.65013 O1 4.84386 14.38704 11.21430 1.23686 0.04720 0.99008 O2 4.84386 14.38704 11.21430 1.23686 0.04720 0.99008 O3 4.57173 14.30388 8.43119 -0.04757 0.89674 1.48512 O4 4.57173 14.30388 8.43119 -0.04757 0.89674 1.48512 O5 5.49696 18.29566 12.68771 5.18531 0.33038 -3.30026 O6 5.49696 18.29566 12.68771 5.18531 0.33038 -3.30026 O7 4.92549 16.05028 12.60585 -0.95143 2.73741 2.72272 O8 4.92549 16.05028 12.60585 -0.95143 2.73741 2.72272 O9 5.27926 13.63858 25.53913 0.95143 5.80519 -1.56762 O10 5.27926 13.63858 25.53913 0.95143 5.80519 -1.56762 O11 4.43567 12.05850 14.57040 -0.33300 3.25657 -0.08251 O12 4.43567 12.05850 14.57040 -0.33300 3.25657 -0.08251 O13 3.02061 8.81518 9.33161 0.14271 1.36870 1.89765 O14 3.02061 8.81518 9.33161 0.14271 1.36870 1.89765 O15 6.34055 20.45787 7.85819 1.04658 3.49255 3.30026 O16 6.34055 20.45787 7.85819 1.04658 3.49255 3.30026