data_global _amcsd_formula_title 'Ca4Al2(OH)12CO3*5H2O' loop_ _publ_author_name 'Francois M' 'Renaudin G' 'Evrard O' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 54 _journal_year 1998 _journal_page_first 1214 _journal_page_last 1217 _publ_section_title ; A cementitious compound with composition 3CaO*Al2O3*CaCO3*11H2O _cod_database_code 1000459 ; _database_code_amcsd 0010316 _chemical_formula_sum 'Ca4 Al2 O20 C H22' _cell_length_a 5.7747 _cell_length_b 8.4689 _cell_length_c 9.923 _cell_angle_alpha 64.77 _cell_angle_beta 82.75 _cell_angle_gamma 81.43 _cell_volume 433.025 _exptl_crystal_density_diffrn 2.180 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.51859 0.12026 0.80513 Ca2 0.47978 0.88820 0.19288 Ca3 0.01418 0.62138 0.30979 Ca4 0.97700 0.38122 0.69525 Al1 0.00000 0.00021 -0.00018 Al2 0.49290 0.50613 0.50349 O1 0.15370 0.21120 0.92150 O2 0.84740 0.78960 0.08080 O3 0.30640 0.89100 0.97900 O4 0.69530 0.11500 0.01850 O5 0.34520 0.29250 0.57840 O6 0.64160 0.71860 0.42590 O7 0.79850 0.39450 0.48570 O8 0.18620 0.61290 0.52620 O9 0.06780 0.93360 0.20250 O10 0.93010 0.06760 0.79980 O11 0.42710 0.57430 0.30120 O12 0.56400 0.43470 0.70620 O13 0.58870 0.90180 0.68660 O14 0.40840 0.10550 0.30880 O15 0.91120 0.60010 0.81430 O16 0.34360 0.55620 0.95310 O17 0.12210 0.94330 0.55960 O18 0.75650 0.41260 0.09040 O19 0.07670 0.39520 0.20370 O20 0.82480 0.19290 0.31180 C1 0.88520 0.33340 0.20160 H1 0.18100 0.24100 0.99200 H2 0.84200 0.71900 0.03200 H3 0.30900 0.80700 0.94200 H4 0.69000 0.21800 0.02200 H5 0.34700 0.22500 0.52600 H6 0.66400 0.74600 0.50300 H7 0.79800 0.31400 0.44500 H8 0.17300 0.72400 0.51900 H9 0.00400 0.96800 0.27700 H10 0.02500 0.00500 0.75500 H11 0.50200 0.49900 0.26800 H12 0.50400 0.46800 0.78200 H13 0.67600 0.79800 0.73600 H14 0.43000 0.85300 0.69500 H15 0.30800 0.20500 0.26800 H16 0.54300 0.14300 0.31300 H17 0.04900 0.62700 0.81700 H18 0.87200 0.53400 0.91400 H19 0.49000 0.49000 0.99600 H20 0.23300 0.49600 0.03200 H21 -0.02200 0.98300 0.51900 H22 0.24100 0.98800 0.48800 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 0.00790 0.00990 0.00690 0.00010 -0.00270 -0.00120 Ca2 0.00770 0.00950 0.00710 -0.00110 -0.00180 -0.00090 Ca3 0.00780 0.00980 0.00700 -0.00020 -0.00290 -0.00110 Ca4 0.00810 0.00960 0.00690 -0.00110 -0.00210 -0.00070 Al1 0.00610 0.00770 0.00500 -0.00020 -0.00210 -0.00120 Al2 0.00660 0.00740 0.00510 -0.00020 -0.00180 -0.00100 O1 0.01200 0.00980 0.00970 -0.00240 -0.00190 -0.00420 O2 0.01120 0.00990 0.00780 -0.00190 -0.00260 -0.00350 O3 0.00890 0.01020 0.01150 0.00160 -0.00320 -0.00470 O4 0.00890 0.00930 0.01150 0.00030 -0.00210 -0.00420 O5 0.01090 0.01020 0.00760 -0.00150 -0.00330 -0.00350 O6 0.01290 0.01110 0.00910 -0.00230 -0.00220 -0.00360 O7 0.00940 0.01010 0.00800 0.00120 -0.00280 -0.00400 O8 0.00880 0.00900 0.00990 0.00000 -0.00140 -0.00270 O9 0.01010 0.01080 0.00690 -0.00050 -0.00270 -0.00340 O10 0.01060 0.01360 0.00520 0.00190 -0.00260 -0.00400 O11 0.01070 0.01200 0.00520 0.00180 -0.00240 -0.00350 O12 0.01060 0.01250 0.00670 -0.00070 -0.00230 -0.00350 O13 0.02610 0.02880 0.03180 0.00320 -0.00900 -0.01590 O14 0.02070 0.01960 0.02430 -0.00400 -0.00170 -0.01100 O15 0.02530 0.02260 0.02250 -0.00530 0.00060 -0.00960 O16 0.02420 0.03060 0.02430 0.00050 -0.00470 -0.01320 O17 0.04050 0.02690 0.02500 -0.00030 -0.00420 -0.01270 O18 0.02610 0.02980 0.02320 -0.00100 -0.00920 -0.00850 O19 0.01380 0.02030 0.02330 -0.00280 -0.00420 -0.00940 O20 0.02060 0.02260 0.02360 -0.00420 -0.00230 -0.01220 C1 0.01270 0.01710 0.01750 0.00200 -0.00200 -0.01260