#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009236
_chemical_name 'Diadochite'
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
 Locality: 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
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_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_Uiso_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