data_global _chemical_name_mineral 'Destinezite' loop_ _publ_author_name 'Peacor D R' 'Rouse R C' 'Coskren T D' 'Essene E J' _journal_name_full 'Clays and Clay Minerals' _journal_volume 47 _journal_year 1999 _journal_page_first 1 _journal_page_last 11 _publ_section_title ; Destinezite ("diadochite"), Fe2(PO4)(SO4)(OH)*6(H2O): its crystal structure and role as a soil mineral at Alum Cave Bluff,Tennessee ; _database_code_amcsd 0012239 _chemical_compound_source 'Alum Cave Bluff, Tennessee, USA' _chemical_formula_sum '(Fe1.773 Al.227) P S O15 H13' _cell_length_a 9.570 _cell_length_b 9.716 _cell_length_c 7.313 _cell_angle_alpha 98.74 _cell_angle_beta 107.90 _cell_angle_gamma 63.86 _cell_volume 580.773 _exptl_crystal_density_diffrn 2.409 _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_occupancy _atom_site_U_iso_or_equiv FeM1 0.89510 0.31280 0.80050 0.90600 0.01229 AlM1 0.89510 0.31280 0.80050 0.09400 0.01229 FeM2 0.23800 0.29480 0.68220 0.86650 0.01153 AlM2 0.23800 0.29480 0.68220 0.13350 0.01153 P 0.05440 0.38420 0.24260 1.00000 0.01191 S 0.70160 0.23530 0.37690 1.00000 0.01710 O2 0.73630 0.34790 0.52810 1.00000 0.02026 O-h7 0.08660 0.21940 0.70570 1.00000 0.01773 Ow1 0.34080 0.28690 0.97870 1.00000 0.02406 O3 0.02600 0.28230 0.06910 1.00000 0.01773 Ow4 0.40520 0.36730 0.64930 1.00000 0.02026 Ow5 0.90920 0.09420 0.79350 1.00000 0.02280 O6 0.16730 0.27730 0.40780 1.00000 0.01773 O8 0.86250 0.52460 0.79870 1.00000 0.02026 O9 0.10410 0.50770 0.71380 1.00000 0.01900 Ow10 0.69370 0.37720 0.89630 1.00000 0.02026 Ow11 0.72260 0.01210 0.92890 1.00000 0.03166 O12 0.61880 0.31810 0.19530 1.00000 0.02913 Ow13 0.42210 0.08240 0.68520 1.00000 0.02406 O14 0.40440 0.81360 0.57100 1.00000 0.02533 O15 0.14900 0.89360 0.63580 1.00000 0.04179 H1 0.41860 0.31270 0.02340 1.00000 0.05953 H2 0.25000 0.36100 0.00140 1.00000 0.05953 H3 0.36250 0.43840 0.57250 1.00000 0.05953 H4 0.45480 0.31140 0.57310 1.00000 0.05953 H5 0.01810 0.99300 0.25020 1.00000 0.05953 H6 0.16480 0.93750 0.20170 1.00000 0.05953 H7 0.09310 0.13080 0.63280 1.00000 0.05953 H8 0.33340 0.61970 0.99630 1.00000 0.05953 H9 0.28690 0.53060 0.11360 1.00000 0.05953 H10 0.29690 0.91150 0.97520 1.00000 0.05953 H11 0.23160 0.08520 0.06170 1.00000 0.05953 H12 0.47660 0.94260 0.25180 1.00000 0.05953 H13 0.41420 0.98960 0.66570 1.00000 0.05953 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 FeM1 0.01250 0.01480 0.01150 -0.00750 0.00250 0.00090 AlM1 0.01250 0.01480 0.01150 -0.00750 0.00250 0.00090 FeM2 0.01100 0.01230 0.01150 -0.00480 0.00280 0.00140 AlM2 0.01100 0.01230 0.01150 -0.00480 0.00280 0.00140 P 0.01280 0.01190 0.01000 -0.00440 0.00250 0.00150 S 0.01850 0.01690 0.01740 -0.00850 0.00740 -0.00450 O2 0.02100 0.02100 0.01800 -0.01100 -0.00100 0.00500 O-h7 0.02200 0.01600 0.02100 -0.01000 0.01100 -0.00500 Ow1 0.01700 0.02900 0.02400 -0.00900 0.00300 0.00200 O3 0.02100 0.01300 0.01700 -0.00400 0.00600 -0.00200 Ow4 0.02300 0.01500 0.02300 -0.00900 0.00900 -0.00300 Ow5 0.02600 0.01600 0.03000 -0.00900 0.01100 0.00000 O6 0.01800 0.01500 0.01300 0.00000 0.00300 0.00300 O8 0.01900 0.02000 0.02200 -0.00900 0.00600 0.00300 O9 0.01800 0.01900 0.01900 -0.00700 0.00700 0.00000 Ow10 0.02100 0.02500 0.02100 -0.01500 0.01100 -0.00200 Ow11 0.03000 0.02400 0.03700 -0.00900 0.00900 -0.00200 O12 0.03300 0.04600 0.01800 -0.02600 -0.00100 0.00800 Ow13 0.02100 0.01600 0.02800 -0.00600 0.00000 0.00100 O14 0.03200 0.02200 0.03300 -0.01900 0.01300 -0.00400 O15 0.02800 0.04000 0.04800 -0.00100 0.02200 -0.00900