data_global _amcsd_formula_title 'Al6Ca9O18' loop_ _publ_author_name 'Mondal P' 'Jeffery J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 31 _journal_year 1975 _journal_page_first 689 _journal_page_last 697 _publ_section_title ; The crystal structure of tricalcium aluminate, Ca3Al2O6 _cod_database_code 1000039 ; _database_code_amcsd 0009531 _chemical_formula_sum 'Ca3 Al2 O6' _cell_length_a 15.263 _cell_length_b 15.263 _cell_length_c 15.263 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3555.655 _exptl_crystal_density_diffrn 3.028 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.00000 0.00000 0.00000 Ca2 0.50000 0.00000 0.00000 Ca3 0.25610 0.25610 0.25610 Ca4 0.37500 0.37500 0.37500 Ca5 0.13860 0.37630 0.12720 Ca6 0.38000 0.38380 0.12090 Al1 0.25260 0.01330 0.01970 Al2 0.24440 0.23350 0.00460 O1 0.27770 0.12410 0.01030 O2 0.48350 0.13150 0.25360 O3 0.26640 0.28410 0.10490 O4 0.23500 0.40470 0.29210 O5 0.34910 -0.03850 -0.01740 O6 0.15090 -0.01040 -0.02420 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 0.00600 0.00600 0.00600 0.00280 0.00280 0.00280 Ca2 0.00840 0.00840 0.00840 0.00010 0.00010 0.00010 Ca3 0.00790 0.00790 0.00790 0.00130 0.00130 0.00130 Ca4 0.01170 0.01170 0.01170 0.00270 0.00270 0.00270 Ca5 0.00790 0.00900 0.02230 0.00260 0.00510 -0.00100 Ca6 0.00600 0.00920 0.00960 -0.00110 0.00230 0.00110 Al1 0.00560 0.00580 0.00800 -0.00220 -0.00030 -0.00110 Al2 0.00780 0.00590 0.00650 -0.00110 0.00150 0.00090 O1 0.01700 0.00970 0.01760 -0.00020 -0.00250 -0.00390 O2 0.01380 0.00860 0.01880 -0.00390 0.00140 -0.00130 O3 0.00830 0.01820 0.00980 -0.00380 0.00670 -0.00610 O4 0.01420 0.00940 0.01910 -0.00110 0.00770 0.00540 O5 0.00900 0.01590 0.01470 0.00440 -0.00620 -0.00810 O6 0.00660 0.01540 0.01420 0.00620 0.00470 0.00100