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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009828.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_9009828
loop_
_publ_author_name
'Hawthorne, F. C.'
_publ_section_title
;
 Sigloite: The oxidation mechanism in [M2(PO4)2(OH)2(H21O)2] structures
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              201
_journal_page_last               211
_journal_paper_doi               10.1007/BF01164702
_journal_volume                  38
_journal_year                    1988
_chemical_compound_source        'Siglo XX Mine, Llallagau, Bolivia'
_chemical_formula_sum            'Al Fe0.5 H13.5 O9 P'
_chemical_name_mineral           Sigloite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.00
_cell_angle_beta                 111.31
_cell_angle_gamma                70.87
_cell_length_a                   5.190
_cell_length_b                   10.419
_cell_length_c                   7.033
_cell_volume                     330.494
_database_code_amcsd             0014617
_exptl_crystal_density_diffrn    2.447
_cod_original_formula_sum        'Fe.5 Al P O9 H13.5'
_cod_database_code               9009828
loop_
_space_group_symop_operation_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
Al1 0.01040 0.01740 0.00610 -0.00800 0.00270 0.00320
Al2 0.01100 0.01970 0.00570 -0.00730 0.00250 0.00370
P 0.00920 0.01560 0.00800 -0.00590 0.00280 0.00390
O1 0.01500 0.02120 0.01080 -0.01030 0.00610 0.00280
O2 0.01250 0.02400 0.00910 -0.00980 0.00370 0.00360
O3 0.02330 0.01920 0.02130 -0.00540 0.01020 0.00930
O4 0.01010 0.02380 0.00960 -0.00770 0.00300 0.00320
OH5 0.01110 0.02490 0.00720 -0.00820 0.00320 0.00510
O6 0.01730 0.02520 0.01120 -0.00490 0.00430 0.00580
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
Fe 0.01850 0.00120 -0.00660 0.50000 0.01950
Al1 0.00000 0.50000 0.00000 1.00000 ?
Al2 0.00000 0.50000 0.50000 1.00000 ?
P 0.33110 0.66930 0.91070 1.00000 ?
O1 0.16920 0.64380 0.03570 1.00000 ?
O2 0.28830 0.57960 0.69710 1.00000 ?
O3 0.21910 0.82290 0.88420 1.00000 ?
O4 0.34640 0.36070 0.96920 1.00000 ?
O-H5 0.13740 0.50280 0.28990 1.00000 ?
O6 0.25180 0.31880 0.55460 1.00000 ?
Wat7A 0.29170 0.98430 0.29120 0.50000 0.02700
Wat7B 0.36220 0.01050 0.23880 0.50000 0.02700
O-H8A 0.23060 0.09590 0.93590 0.50000 0.02600
Wat8B 0.12770 0.10050 0.83810 0.50000 0.02600
Wat9A 0.21850 0.81200 0.48370 0.50000 0.02500
Wat9B 0.30710 0.86380 0.55380 0.50000 0.02500
H6A 0.41000 0.27600 0.53000 1.00000 0.01000
H6B 0.29400 0.32100 0.65900 1.00000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014617