#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010446.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_9010446
loop_
_publ_author_name
'Basciano, L. C.'
'Peterson, R. C.'
_publ_section_title
;
 Crystal chemistry of the natrojarosite-jarosite and natrojarosite-hydronium
 jarosite solid-solution: A synthetic study with full Fe site occupancy
 Sample: R
;
_journal_name_full               'American Mineralogist'
_journal_page_first              853
_journal_page_last               862
_journal_paper_doi               10.2138/am.2008.2731
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H6.33 Na0.67 O14 S2'
_chemical_name_mineral           Natrojarosite
_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                   7.3254
_cell_length_b                   7.3254
_cell_length_c                   16.7209
_cell_formula_units_Z            3
_cell_volume                     777.057
_database_code_amcsd             0004578
_exptl_crystal_density_diffrn    3.061
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na.67 H6.33 Fe3 S2 O14'
_cod_database_code               9010446
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
Na 0.00000 0.00000 0.00000 0.67000 0.04433
H3O 0.00000 0.00000 0.00000 0.33000 0.04433
Fe 0.16667 -0.16667 -0.16667 1.00000 0.02153
S 0.00000 0.00000 0.31110 1.00000 0.01254
O1 0.00000 0.00000 0.39950 1.00000 0.01267
O2 0.22350 -0.22350 -0.05220 1.00000 0.01773
O3 0.12550 -0.12550 0.13080 1.00000 0.00861
H 0.16600 -0.16600 0.16600 1.00000 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004578
