data_global _amcsd_formula_title 'Ca3SiO5' loop_ _publ_author_name 'Golovastikov N' 'Matveeva R' 'Belov N' _journal_name_full 'Kristallografiya' _journal_volume 20 _journal_year 1975 _journal_page_first 721 _journal_page_last 729 _publ_section_title ; Crystal structure of tricalcium silicate, 3CaO.SiO2 = C3S ; _database_code_amcsd 0017826 _chemical_formula_sum 'Ca3 Si O5' _cell_length_a 11.67 _cell_length_b 14.24 _cell_length_c 13.72 _cell_angle_alpha 105.5 _cell_angle_beta 94.33 _cell_angle_gamma 90. _cell_volume 2190.324 _exptl_crystal_density_diffrn 3.116 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.71020 0.00390 0.97500 0.00507 Ca2 0.35410 0.15250 0.65270 0.00570 Ca3 0.67510 0.32070 0.33510 0.00646 Ca4 0.84540 0.16670 0.16970 0.00507 Ca5 0.19080 0.32840 0.81520 0.00507 Ca6 0.33280 0.41070 0.64830 0.00570 Ca7 0.64760 0.08170 0.33400 0.00317 Ca8 0.05360 0.16630 0.61760 0.00418 Ca9 0.64380 0.18080 0.72260 0.00545 Ca10 0.38300 0.34740 0.30330 0.00418 Ca11 0.96500 0.33390 0.36780 0.00405 Ca12 0.04980 0.39770 0.62440 0.00418 Ca13 0.36040 0.05470 0.28880 0.00380 Ca14 0.62200 0.41450 0.71170 0.00646 Ca15 0.96820 0.10480 0.37620 0.00469 Ca16 0.46510 0.09130 0.85060 0.00469 Ca17 0.21410 0.24190 0.46580 0.00405 Ca18 0.80400 0.24720 0.51750 0.00418 Ca19 0.53630 0.41480 0.15080 0.00342 Ca20 0.70120 0.48800 0.95890 0.00355 Ca21 0.72410 0.23780 0.97000 0.00393 Ca22 0.30390 0.27660 0.02510 0.00684 Ca23 0.87290 0.08240 0.81730 0.00380 Ca24 0.13710 0.42620 0.18480 0.00431 Ca25 0.02050 0.26040 0.98970 0.00633 Ca26 0.00000 0.00000 0.00000 0.00519 Ca27 0.00000 0.50000 0.00000 0.00380 Ca28 0.50000 0.00000 0.50000 0.00165 Ca29 0.50000 0.50000 0.50000 0.00152 Si1 0.83220 0.41650 0.16460 0.00253 Si2 0.47480 0.34400 0.87100 0.00266 Si3 0.16160 0.08000 0.81920 0.00051 Si4 0.80020 0.01830 0.54670 0.00291 Si5 0.19220 0.49720 0.44860 0.00317 Si6 0.52210 0.15530 0.12220 0.00190 Si7 0.14920 0.18060 0.20570 0.00215 Si8 0.87090 0.32070 0.78420 0.00215 Si9 0.49770 0.24860 0.50430 0.00291 O1 0.03390 0.19430 0.26190 0.00519 O2 0.51270 0.26550 0.19250 0.00849 O3 0.65280 0.14860 0.08070 0.00785 O4 0.15840 0.06850 0.14270 0.00747 O5 0.22040 0.26850 0.64270 0.00431 O6 0.50370 0.05410 0.67430 0.00393 O7 0.42110 0.12970 0.02540 0.00760 O8 0.26250 0.20600 0.29030 0.00684 O9 0.66730 0.09230 0.85320 0.00722 O10 0.01050 0.25840 0.49440 0.00481 O11 0.51330 0.08060 0.19100 0.00570 O12 0.15920 0.25530 0.12910 0.00697 O13 0.82790 0.39500 0.47290 0.00608 O14 0.31240 0.49780 0.40180 0.00469 O15 0.18250 0.41370 0.51050 0.00747 O16 0.33790 0.43530 0.17710 0.00633 O17 0.16100 0.39310 0.98600 0.00355 O18 0.08800 0.47290 0.35600 0.00671 O19 0.27770 0.05820 0.76170 0.00659 O20 0.94920 0.40260 0.10700 0.00747 O21 0.16100 0.19190 0.88570 0.00494 O22 0.14680 0.00640 0.89280 0.00532 O23 0.80310 0.18190 0.33370 0.00418 O24 0.89550 0.14020 0.99950 0.00469 O25 0.55830 0.45180 0.33800 0.00583 O26 0.04870 0.05870 0.73210 0.00507 O27 0.61230 0.23970 0.44600 0.00456 O28 0.76830 0.05090 0.66450 0.00608 O29 0.44460 0.39030 0.98790 0.00494 O30 0.61090 0.32540 0.86300 0.00722 O31 0.99810 0.30750 0.73610 0.00621 O32 0.68690 0.01690 0.46820 0.01051 O33 0.86040 0.24490 0.85210 0.00659 O34 0.71890 0.39520 0.08600 0.00456 O35 0.77410 0.30280 0.68750 0.00709 O36 0.89150 0.09630 0.52670 0.00659 O37 0.86390 0.42920 0.85750 0.00443 O38 0.41440 0.14760 0.46530 0.00747 O39 0.14590 0.08870 0.47370 0.00823 O40 0.82700 0.33510 0.23020 0.00545 O41 0.39640 0.24400 0.83270 0.00709 O42 0.51930 0.26540 0.62640 0.00583 O43 0.41780 0.33790 0.48400 0.00532 O44 0.18200 0.47330 0.75960 0.00456 O45 0.44000 0.41920 0.80470 0.00519