#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009236
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
'Coskren, T. D.'
'Essene, E. J.'
_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 Locality: Alum Cave
 Bluff, Tennessee, USA
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              1
_journal_page_last               11
_journal_paper_doi               10.1346/CCMN.1999.0470101
_journal_volume                  47
_journal_year                    1999
_chemical_formula_structural     Fe2(PO4)(SO4)(OH)*6(H2O)
_chemical_formula_sum            'Al0.227 Fe1.773 H13 O15 P S'
_chemical_name_mineral           'Destinezite (Diadochite)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.74
_cell_angle_beta                 107.90
_cell_angle_gamma                63.86
_cell_length_a                   9.570
_cell_length_b                   9.716
_cell_length_c                   7.313
_cell_volume                     580.773
_exptl_crystal_density_diffrn    2.409
_cod_original_formula_sum        '(Fe1.773 Al.227) P S O15 H13'
_cod_database_code               9009236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Oh7 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
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