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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011833.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_9011833
loop_
_publ_author_name
'Basciano, L. C.'
'Peterson, R. C.'
_publ_section_title
;The crystal structure of ammoniojarosite, (NH4)Fe3(SO4)2(OH)6 and the crystal
 chemistry of the ammoniojarosite-hydronium jarosite solid-solution series
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              427
_journal_page_last               441
_journal_paper_doi               10.1180/minmag.2007.071.4.427
_journal_volume                  71
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H10 N O14 S2'
_chemical_name_mineral           Ammoniojarosite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3177
_cell_length_b                   7.3177
_cell_length_c                   17.534
_cell_formula_units_Z            3
_cell_volume                     813.132
_database_code_amcsd             0014580
_exptl_crystal_density_diffrn    2.939
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'N Fe3 S2 O14 H10'
_cod_database_code               9011833
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
N 0.00000 0.00000 0.00000 1.00000 0.01000
Fe 0.16667 -0.16667 -0.16667 1.00000 0.00600
S 0.00000 0.00000 0.30590 1.00000 0.00600
O1 0.00000 0.00000 0.38910 1.00000 0.00900
O2 0.22310 -0.22310 -0.05640 1.00000 0.00900
O3 0.12770 -0.12770 0.13710 1.00000 0.00800
H1 0.17600 -0.17600 -0.11800 0.50000 0.02700
H2 0.05900 0.11900 0.01800 0.50000 0.02700
H3 0.00000 0.00000 -0.04700 0.50000 0.02700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014580
