#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017654.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_9017654
loop_
_publ_author_name
'Plasil, J.'
'Skoda, R.'
'Fejfarova, K.'
'Cejka, J.'
'Kasatkin, A. V.'
'Dusek, M.'
'Talla, D.'
'Lapcak, L.'
'Machovic, V.'
'Dini, M.'
_publ_section_title
;
 Hydroniumjarosite, (H3O)+Fe3(SO4)2(OH)6, from Cerros Pintados, Chile:
 Single-crystal X-ray diffraction and vibrational spectroscopic study
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              535
_journal_page_last               547
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Cerros Pintados, Iquique Province, Chile'
_chemical_formula_sum
'Al0.03 Fe2.949 H14.31 K0.02 Na0.2 O14.77 S1.97 Si0.03'
_chemical_name_mineral           Hydroniumjarosite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   7.3408
_cell_length_b                   7.3408
_cell_length_c                   17.0451
_cell_formula_units_Z            3
_cell_volume                     795.457
_database_code_amcsd             0020230
_exptl_crystal_density_diffrn    3.041
_cod_data_source_file            inputs/fixed/downloads/18/18561.cif
_cod_data_source_block           18561
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'H14.31 O14.77 Na.2 K.02 Fe2.949 Al.03 (S1.97 Si.03)'
_cod_database_code               9017654
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
H2 -0.05300 0.05300 -0.03600 0.38500 0.04600
O4 0.00000 0.00000 0.00000 0.77000 0.02290
Na 0.00000 0.00000 0.00000 0.20000 0.02290
K 0.00000 0.00000 0.00000 0.02000 0.02290
Fe 0.33333 0.16667 0.16667 0.98300 0.00950
Al 0.33333 0.16667 0.16667 0.01000 0.00950
S 0.66667 0.33333 0.02556 0.98500 0.01070
Si 0.66667 0.33333 0.02556 0.01500 0.01070
O1 0.66667 0.33333 -0.06013 1.00000 0.01570
O2 0.44720 0.22362 0.05494 1.00000 0.01570
O3 0.12726 0.25450 0.13504 1.00000 0.01720
H1 0.17520 0.35000 0.10940 1.00000 0.02060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020230
