data_global _chemical_name_mineral 'Ettringite' loop_ _publ_author_name 'Gatta G D' 'Halenius U' 'Bosi F' 'Canadillas-Delgado L' 'Fernandez-Diaz M T' _journal_name_full 'American Mineralogist' _journal_volume 104 _journal_year 2019 _journal_page_first 73 _journal_page_last 78 _publ_section_title ; Minerals in cement chemistry: A single-crystal neutron diffraction study of ettringite, Ca6Al2(SO4)3(OH)12·27H2O ; _database_code_amcsd 0020840 _chemical_compound_source 'NChwaning mine, Kuruman, South Africa' _chemical_formula_sum 'Al2 Ca6 O51 H66 S3' _cell_length_a 11.1710 _cell_length_b 11.1710 _cell_length_c 21.3640 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2308.858 _exptl_crystal_density_diffrn 1.831 _symmetry_space_group_name_H-M 'P 3 1 c' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,1/2+z' '-y,x-y,z' 'y,x,1/2+z' '-x+y,-x,z' '-x,-x+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 Al1 0.00000 0.00000 -0.01950 1.00000 0.00310 Al2 0.00000 0.00000 0.23270 1.00000 0.00330 Ca1 0.00650 0.81020 0.85650 1.00000 0.01440 Ca2 0.98710 0.18180 0.10690 1.00000 0.00550 O-H1 0.99270 0.13060 0.92714 1.00000 0.00920 O-H2 0.00930 0.86960 0.03658 1.00000 0.00890 O-H3 -0.00140 0.13320 0.78580 1.00000 0.00590 O-H4 0.00720 0.86940 0.17640 1.00000 0.01180 OW5 -0.01110 0.33350 0.02487 1.00000 0.01210 OW6 0.01030 0.66260 0.93990 1.00000 0.01580 OW7 0.99430 0.33970 0.18770 1.00000 0.02060 OW8 0.99990 0.65320 0.77520 1.00000 0.01530 OW9 0.26360 0.40720 0.60549 1.00000 0.01270 OW10 0.74230 0.59480 0.36020 1.00000 0.01490 OW11 0.23920 0.40280 0.11240 1.00000 0.02900 OW12 0.75500 0.59510 0.85040 1.00000 0.01990 H1 -0.06850 0.58440 0.95390 1.00000 0.02960 H2 0.70930 0.54550 0.40090 1.00000 0.03340 H3 0.07310 0.41690 0.00960 1.00000 0.02310 H4 0.01190 0.80000 0.19880 1.00000 0.03000 H5 0.01510 0.80390 0.01440 1.00000 0.02310 H6 0.08240 0.64330 0.94420 1.00000 0.03430 H7 -0.08250 0.35960 0.01750 1.00000 0.02230 H8 0.98660 0.20400 0.94860 1.00000 0.03220 H10 0.72030 0.51670 0.87520 1.00000 0.04690 H11 0.07130 0.64500 0.75760 1.00000 0.04180 H12 0.92160 0.35880 0.19710 1.00000 0.03780 H13 0.92160 0.57170 0.76150 1.00000 0.05700 H14 -0.00140 0.20850 0.76500 1.00000 0.03040 H15 0.29560 0.46390 0.63900 1.00000 0.03440 H16 0.29750 0.46250 0.56980 1.00000 0.02740 H17 0.08160 0.41960 0.19630 1.00000 0.04550 H9 0.29650 0.36240 0.10700 1.00000 0.03740 H18 0.69500 0.62960 0.85260 1.00000 0.05800 H19 0.28510 0.49500 0.09580 1.00000 0.04240 H20 0.71750 0.51530 0.33030 1.00000 0.03960 S1 0.33333 0.66667 0.47560 1.00000 0.00350 O13 0.33333 0.66667 0.40580 1.00000 0.01250 O15 0.19380 0.62680 0.49952 1.00000 0.01280 S2 0.33333 0.66667 0.73040 1.00000 0.00370 O14 0.33333 0.66667 0.79970 1.00000 0.02170 O16 0.19190 0.62400 0.70760 1.00000 0.01860 S3 0.33333 0.66667 -0.01010 1.00000 0.01250 O17 0.33333 0.66667 0.05960 1.00000 0.01950 O18 0.19340 0.56680 -0.03250 1.00000 0.01590 OW19 0.19570 0.57310 0.24470 0.50000 0.04200 OW20 0.23940 0.53440 0.22990 0.50000 0.06600 H21 0.28650 0.59500 0.22790 0.50000 0.12600 H22 0.25790 0.47600 0.20150 0.50000 0.06200 H23 0.18790 0.52440 0.28440 0.50000 0.05300 H24 0.23200 0.49260 0.27120 0.50000 0.06900 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 Al1 0.00310 0.00310 0.00310 0.00160 0.00000 0.00000 Al2 0.00350 0.00350 0.00300 0.00170 0.00000 0.00000 Ca1 0.01490 0.01430 0.01420 0.00740 0.00110 -0.00020 Ca2 0.00680 0.00480 0.00500 0.00300 0.00070 0.00040 O-H1 0.00980 0.00920 0.00800 0.00430 -0.00060 0.00050 O-H2 0.00930 0.00850 0.00830 0.00410 -0.00040 0.00080 O-H3 0.00650 0.00660 0.00400 0.00290 0.00010 -0.00070 O-H4 0.01250 0.01150 0.01100 0.00570 0.00040 -0.00080 OW5 0.01240 0.01240 0.01180 0.00650 -0.00030 0.00130 OW6 0.01570 0.01630 0.01530 0.00790 0.00030 0.00090 OW7 0.02180 0.02050 0.02070 0.01160 0.00050 -0.00100 OW8 0.01600 0.01530 0.01440 0.00770 0.00100 -0.00200 OW9 0.01250 0.01290 0.01280 0.00650 -0.00050 0.00030 OW10 0.01590 0.01410 0.01380 0.00690 -0.00070 0.00020 OW11 0.02910 0.02830 0.02870 0.01370 0.00000 -0.00010 OW12 0.02000 0.01960 0.01930 0.00940 -0.00020 -0.00040 H1 0.02820 0.02890 0.03100 0.01390 0.00040 0.00520 H2 0.03700 0.03300 0.02700 0.01510 0.00200 -0.00100 H3 0.02030 0.02260 0.02000 0.00580 0.00300 0.00700 H4 0.04000 0.02500 0.02900 0.01900 -0.00200 0.00600 H5 0.02670 0.02150 0.02180 0.01240 -0.00030 -0.00090 H6 0.03200 0.03600 0.04000 0.02100 -0.00100 0.00000 H7 0.02260 0.02490 0.02300 0.01480 0.00300 0.00800 H8 0.03680 0.03060 0.03200 0.01900 0.00050 -0.00290 H10 0.04700 0.04400 0.04800 0.02200 0.00200 0.00000 H11 0.04170 0.04230 0.04320 0.02230 0.00360 -0.00390 H12 0.03520 0.03910 0.04300 0.02180 0.00270 -0.00570 H13 0.05000 0.05700 0.06100 0.02400 0.00200 -0.00700 H14 0.03250 0.03060 0.03020 0.01730 -0.00110 0.00140 H15 0.03320 0.03460 0.03200 0.01430 0.00020 -0.00330 H16 0.02680 0.02800 0.02550 0.01240 0.00010 0.00190 H17 0.04530 0.04480 0.04430 0.02080 -0.00010 -0.00320 H9 0.04200 0.03500 0.03800 0.02080 0.00200 0.00000 H18 0.05900 0.05750 0.05790 0.02960 0.00100 0.00050 H19 0.04500 0.03800 0.04100 0.01840 0.00500 0.00100 H20 0.03830 0.03910 0.03620 0.01550 0.00170 -0.00220 S1 0.00350 0.00350 0.00340 0.00180 0.00000 0.00000 O13 0.01250 0.01250 0.01250 0.00630 0.00000 0.00000 O15 0.01250 0.01300 0.01280 0.00630 0.00050 -0.00050 S2 0.00380 0.00380 0.00350 0.00190 0.00000 0.00000 O14 0.02180 0.02180 0.02140 0.01090 0.00000 0.00000 O16 0.01810 0.01870 0.01780 0.00830 -0.00010 -0.00050 S3 0.01250 0.01250 0.01250 0.00630 0.00000 0.00000 O17 0.01960 0.01960 0.01920 0.00980 0.00000 0.00000 O18 0.01530 0.01610 0.01540 0.00710 -0.00020 -0.00020