data_global _chemical_name_mineral 'Ettringite' loop_ _publ_author_name 'Hartman M R' 'Berliner R' _journal_name_full 'Cement and Concrete Research' _journal_volume 36 _journal_year 2006 _journal_page_first 364 _journal_page_last 370 _publ_section_title ; Investigation of the structure of ettringite by time-of-flight neutron powder diffraction techniques ; _database_code_amcsd 0012178 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6 Al2 S3 O49.496 H60.602' _cell_length_a 11.166881 _cell_length_b 11.166881 _cell_length_c 21.35366 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2306.039 _exptl_crystal_density_diffrn 1.791 _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 Ca1 0.01728 0.81739 0.87354 1.00000 0.00160 Ca2 0.99562 0.18454 0.12035 1.00000 0.00530 Al1 0.00000 0.00000 0.00000 1.00000 0.00870 Al2 0.00000 0.00000 0.25000 1.00000 0.01450 S1 0.33333 0.66667 0.48610 1.00000 0.00340 S2 0.33333 0.66667 0.75133 1.00000 0.00100 S3 0.33333 0.66667 0.00518 1.00000 0.00310 O1 0.98382 0.12132 0.94179 1.00000 0.00018 H1 0.98854 0.20257 0.96238 0.96230 0.02170 O2 0.98842 0.86144 0.04767 1.00000 0.00153 H2 0.01959 0.80734 0.03030 0.96230 0.00620 O3 -0.00939 0.12449 0.80253 1.00000 0.00081 H3 -0.00130 0.20769 0.78399 0.96230 0.03040 O4 0.00098 0.86182 0.18962 1.00000 0.00127 H4 0.00302 0.79409 0.21801 0.96230 0.00590 O5 -0.01163 0.33879 0.04562 1.00000 0.01440 H5a 0.06576 0.41250 0.02238 0.96230 0.01830 H5b -0.08851 0.35436 0.03612 0.96230 0.02720 O6 0.00925 0.66069 0.95641 1.00000 0.00640 H6a -0.08154 0.58617 0.96669 0.96230 0.01280 H6b 0.08387 0.64300 0.96162 0.96230 0.02190 O7 0.00390 0.34609 0.20013 1.00000 0.00880 H7a 0.07465 0.40037 0.22763 0.96230 0.03000 H7b -0.07236 0.35908 0.21121 0.96230 0.02540 O8 0.99670 0.65662 0.78884 1.00000 0.00480 H8a 0.91400 0.56660 0.78262 0.96230 0.02240 H8b 0.06053 0.62622 0.78286 0.96230 0.03140 O9 0.27089 0.40715 0.62005 1.00000 0.00420 H9a 0.28372 0.47302 0.65001 0.96230 0.06120 H9b 0.29146 0.46375 0.57734 0.96230 0.03580 O10 0.75483 0.60037 0.37292 1.00000 0.02540 H10a 0.70681 0.53234 0.33675 0.96230 0.03440 H10b 0.70225 0.53575 0.40751 0.96230 0.01090 O11 0.25358 0.41070 0.13011 1.00000 0.01240 H11a 0.31831 0.37355 0.12870 0.96230 0.05360 H11b 0.28293 0.49551 0.10470 0.96230 0.00390 O12 0.75758 0.58990 0.86986 1.00000 0.01070 H12a 0.70580 0.64553 0.87646 0.96230 0.02840 H12b 0.68462 0.49216 0.85504 0.96230 0.06860 O13 0.33333 0.66667 0.42314 1.00000 0.02080 O14 0.33333 0.66667 0.81909 1.00000 0.04650 O15 0.33333 0.66667 0.06442 1.00000 0.01920 O16 0.19724 0.62973 0.51087 1.00000 0.01060 O17 0.19730 0.63822 0.71742 1.00000 0.02380 O18 0.18695 0.56856 -0.01993 1.00000 0.00690 O19 0.19655 0.62933 0.23225 0.49860 0.00016 H19a 0.27865 0.63321 0.24555 0.47740 0.03110 H19b 0.21255 0.72514 0.20972 0.47740 0.02770