data_global _chemical_name_mineral 'Ettringite' loop_ _publ_author_name 'Goetz-Neunhoeffer F' 'Neubauer J' _journal_name_full 'Powder Diffraction' _journal_volume 21 _journal_year 2006 _journal_page_first 4 _journal_page_last 11 _publ_section_title ; Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure for quantitative X-ray diffraction analysis ; _database_code_amcsd 0017886 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6 Al2 S3 O50 H64' _cell_length_a 11.229 _cell_length_b 11.229 _cell_length_c 21.478 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2345.344 _exptl_crystal_density_diffrn 1.777 _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 Cal 0.00200 0.81300 0.87500 1.00000 0.02153 Ca2 0.99300 0.18400 0.12200 1.00000 0.02280 Al1 0.00000 0.00000 0.00000 1.00000 0.01520 Al2 0.00000 0.00000 0.25000 1.00000 0.01520 S1 0.33333 0.66667 0.49200 1.00000 0.02786 S2 0.33333 0.66667 0.75100 1.00000 0.02026 S3 0.33333 0.66667 0.00900 1.00000 0.01773 O13 0.33333 0.66667 0.42500 1.00000 0.02406 O14 0.33333 0.66667 0.81900 1.00000 0.09879 O15 0.33333 0.66667 0.07600 1.00000 0.05319 O16 0.19500 0.62800 0.51900 1.00000 0.05953 O17 0.19500 0.62000 0.72400 1.00000 0.05446 O18 0.19200 0.58500 0.98200 1.00000 0.02660 O-h1 0.99700 0.12200 0.94500 1.00000 0.02786 H1 0.98500 0.19200 0.96600 1.00000 0.03293 O-h2 0.00200 0.86900 0.05400 1.00000 0.01267 H2 0.01900 0.81000 0.02600 1.00000 0.01520 O-h3 0.99900 0.12800 0.80100 1.00000 0.02026 H3 0.99000 0.20000 0.77800 1.00000 0.02406 O-h4 0.00300 0.87100 0.19600 1.00000 0.01267 H4 0.00600 0.79100 0.21300 1.00000 0.01520 Ow5 0.99400 0.34200 0.04600 1.00000 0.04939 H5a 0.06000 0.40500 0.01700 1.00000 0.05953 H5b 0.92000 0.36200 0.04400 1.00000 0.05953 Ow6 0.01800 0.68400 0.95700 1.00000 0.02280 H6a 0.93600 0.59900 0.96500 1.00000 0.02786 H6b 0.09100 0.66600 0.96500 1.00000 0.02786 Ow7 0.00300 0.34000 0.20600 1.00000 0.04559 H7a 0.07800 0.40100 0.23200 1.00000 0.05446 H7b 0.92300 0.33400 0.22100 1.00000 0.05446 Ow8 0.99000 0.63000 0.79500 1.00000 0.03926 H8a 0.91800 0.53600 0.79300 1.00000 0.04686 H8b 0.07300 0.62700 0.79200 1.00000 0.04686 Ow9 0.26500 0.40600 0.62200 1.00000 0.03673 H9a 0.29300 0.47600 0.65400 1.00000 0.04433 H9b 0.29500 0.45600 0.58400 1.00000 0.04433 Ow10 0.78900 0.62400 0.36200 1.00000 0.06079 H10a 0.75400 0.55600 0.33000 1.00000 0.07346 H10b 0.76400 0.57300 0.40000 1.00000 0.07346 Ow11 0.26600 0.40800 0.12600 1.00000 0.06079 H11a 0.33700 0.38800 0.11600 1.00000 0.07346 H11b 0.29100 0.49200 0.10400 1.00000 0.07346 Ow12 0.75200 0.59800 0.86500 1.00000 0.02153 H12a 0.69900 0.63900 0.87700 1.00000 0.02533 H12b 0.68700 0.50200 0.86000 1.00000 0.02533 Ow19 0.22700 0.68500 0.24300 0.66667 0.06839 H19a 0.32500 0.72800 0.23900 0.66667 0.08232 H19b 0.20000 0.72700 0.21100 0.66667 0.08232