data_global _chemical_name_mineral 'Alite' loop_ _publ_author_name 'De la Torre A G' 'De Vera R N' 'Cuberos A J M' 'Aranda M A G' _journal_name_full 'Cement and Concrete Research' _journal_volume 38 _journal_year 2008 _journal_page_first 1261 _journal_page_last 1269 _publ_section_title ; Crystal structure of low magnesium-content alite: application to Rietveld quantitative phase analysis ; _database_code_amcsd 0017753 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca3 Si O5' _cell_length_a 11.6389 _cell_length_b 14.1716 _cell_length_c 13.6434 _cell_angle_alpha 104.982 _cell_angle_beta 94.622 _cell_angle_gamma 90.107 _cell_volume 2166.199 _exptl_crystal_density_diffrn 3.150 _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 Ca1 0.71250 -0.00420 0.97300 Ca2 0.34120 0.16230 0.65510 Ca3 0.65970 0.31580 0.32230 Ca4 0.82230 0.16870 0.17560 Ca5 0.17240 0.33460 0.84500 Ca6 0.32790 0.40450 0.64320 Ca7 0.67070 0.07190 0.31990 Ca8 0.04810 0.16930 0.62090 Ca9 0.62060 0.17220 0.70890 Ca10 0.37680 0.34270 0.30840 Ca11 0.96990 0.34050 0.35900 Ca12 0.05050 0.39240 0.62590 Ca13 0.34020 0.07660 0.28260 Ca14 0.61840 0.42450 0.71230 Ca15 0.95210 0.09520 0.36730 Ca16 0.47610 0.09230 0.86370 Ca17 0.20890 0.23770 0.48750 Ca18 0.80680 0.25890 0.52400 Ca19 0.54900 0.40890 0.14390 Ca20 0.69420 0.49310 0.95590 Ca21 0.70560 0.23340 0.96530 Ca22 0.29921 0.26880 0.03900 Ca23 0.88460 0.07890 0.80980 Ca24 0.13810 0.42210 0.19270 Ca25 -0.00270 0.27460 0.99690 Ca26 0.00000 0.00000 0.00000 Ca27 0.00000 0.50000 0.00000 Ca28 0.50000 0.50000 0.50000 Ca29 0.50000 0.50000 0.50000 Si1 0.82150 0.41860 0.16030 Si2 0.48350 0.34710 0.86840 Si3 0.16300 0.08790 0.83070 Si4 0.79980 0.01470 0.54580 Si5 0.19190 0.49590 0.45390 Si6 0.51830 0.15320 0.12220 Si7 0.14120 0.18300 0.21480 Si8 0.86830 0.32280 0.78750 Si9 0.48050 0.24480 0.50980 O1 0.94960 0.41690 0.12220 O2 0.72570 0.38380 0.06270 O3 0.81750 0.34230 0.23050 O4 0.20260 0.47080 0.77420 O5 0.44750 0.39500 0.98250 O6 0.62260 0.33380 0.86370 O7 0.80200 0.20580 0.35400 O8 0.44650 0.41810 0.79590 O9 0.28620 0.08620 0.78270 O10 0.15060 0.19330 0.91020 O11 0.14830 0.00240 0.88800 O12 0.06390 0.06950 0.73620 O13 0.75530 0.04480 0.65920 O14 0.69410 -0.00380 0.45800 O15 0.87730 0.10210 0.52520 O16 0.12260 0.08120 0.46780 O17 0.81570 0.40020 0.46110 O18 0.31560 0.49520 0.40640 O19 0.18640 0.40830 0.50990 O20 0.08710 0.48060 0.36390 O21 0.50910 0.26410 0.19170 O22 0.64210 0.14180 0.07490 O23 0.41390 0.12710 0.03200 O24 0.50870 0.07950 0.19520 O25 0.01350 0.18440 0.25520 O26 0.17380 0.07130 0.16220 O27 0.23340 0.22440 0.31310 O28 0.14300 0.25150 0.13650 O29 0.99330 0.30940 0.74370 O30 0.85200 0.24780 0.85810 O31 0.76460 0.30360 0.69770 O32 0.85720 0.43210 0.86320 O33 0.59870 0.23020 0.45310 O34 0.40580 0.14230 0.47540 O35 0.51000 0.27410 0.63360 O36 0.40380 0.33120 0.48100 O37 0.20070 0.28640 0.66960 O38 0.47800 0.04320 0.67820 O39 0.66900 0.07880 0.84250 O40 0.00400 0.25180 0.48580 O41 0.33580 0.41810 0.17150 O42 0.15150 0.39150 0.02270 O43 0.80200 0.20580 0.35400 O44 0.88370 0.13950 0.00920 O45 0.55210 0.45740 0.32880