#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014336.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_9014336
loop_
_publ_author_name
'Demartin, F.'
'Castellano, C.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding,
 and a novel structure-type in coquimbite-like minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'La Alcaparrosa, Chile'
_chemical_formula_sum            'Al0.761 Fe3.239 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.9370
_cell_length_b                   10.9370
_cell_length_c                   17.0813
_cell_volume                     1769.489
_database_code_amcsd             0006334
_exptl_crystal_density_diffrn    2.068
_[local]_cod_chemical_formula_sum_orig 'Al.761 Fe3.239 S6 O42 H36'
_cod_original_cell_volume        1769.490
_cod_database_code               9014336
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
-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_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
Al1 0.01171 0.01171 0.01707 0.00586 0.00000 0.00000
Fe1 0.01171 0.01171 0.01707 0.00586 0.00000 0.00000
Fe2 0.01087 0.01087 0.01265 0.00544 0.00000 0.00000
Fe3 0.01800 0.01800 0.01508 0.00900 0.00000 0.00000
S 0.01402 0.01139 0.01586 0.00554 -0.00059 -0.00226
O1 0.02056 0.01930 0.03250 0.01076 -0.00008 -0.00920
O2 0.01748 0.01813 0.02390 0.00352 0.00309 0.00037
O3 0.02232 0.01950 0.01972 0.00832 -0.00414 0.00171
O4 0.01841 0.01524 0.01858 0.00861 -0.00413 -0.00573
OW1 0.02285 0.01619 0.03060 0.00870 -0.00893 -0.00207
OW2 0.03130 0.02680 0.03140 0.01032 0.00318 -0.00226
OW3 0.03932 0.02753 0.02730 0.02098 0.01408 0.01067
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
Al1 0.00000 0.00000 0.00000 0.76100 0.01350
Fe1 0.00000 0.00000 0.00000 0.23900 0.01350
Fe2 0.33333 0.66667 0.25000 1.00000 0.01147
Fe3 0.66667 0.33333 0.00250 1.00000 0.01703
S 0.24481 0.41517 0.12307 1.00000 0.01412
O1 0.31847 0.34563 0.09110 1.00000 0.02376
O2 0.10858 0.31136 0.15507 1.00000 0.02223
O3 0.21976 0.49418 0.06020 1.00000 0.02146
O4 0.33579 0.51624 0.18451 1.00000 0.01732
OW1 0.16668 0.07066 0.06225 1.00000 0.02367
OW2 0.44922 0.11635 0.20994 1.00000 0.03175
OW3 0.57200 0.16221 0.07123 1.00000 0.02949
H11 0.18510 0.02050 0.09240 1.00000 0.08500
H12 0.22640 0.15450 0.07600 1.00000 0.07300
H21 0.37220 0.03840 0.20910 1.00000 0.04000
H22a 0.50680 0.10200 0.23630 0.50000 0.04400
H22b 0.43420 0.17290 0.23620 0.50000 0.03400
H31 0.59300 0.09870 0.07510 1.00000 0.06000
H32 0.53170 0.15280 0.11420 1.00000 0.04100