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