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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001013.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_9001013
loop_
_publ_author_name
'Groat, L. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Structure of ungemachite, K3Na8Fe(SO4)6(NO3)2.6H2O, a mixed
 sulfate-nitrate mineral
 Note U(1,2) for N and Na1 have been altered to match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               829
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Fe H12 K3 N2 Na8 O36 S6'
_chemical_name_mineral           Ungemachite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.898
_cell_length_b                   10.898
_cell_length_c                   24.989
_cell_formula_units_Z            3
_cell_volume                     2570.237
_database_code_amcsd             0001035
_exptl_crystal_density_diffrn    2.259
_cod_original_cell_volume        2570.236
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe S6 N2 K3 Na8 O36 H12'
_cod_database_code               9001013
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
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_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 ?
S 0.34609 0.17748 0.27813 ?
N 0.33333 0.66667 0.09510 ?
K 0.50000 0.00000 0.00000 ?
Na1 0.00000 0.00000 0.12850 ?
Na2 0.64400 0.81700 0.09069 ?
O1 0.50460 0.27370 0.28304 ?
O2 0.28240 0.13940 0.33119 ?
O3 0.29530 0.26000 0.24891 ?
O4 0.32120 0.05150 0.24850 ?
O5 0.12000 -0.10060 0.17000 ?
O6 0.40160 0.79900 0.09510 ?
H5A 0.77400 -0.18100 0.19200 0.01000
H5B 0.77200 -0.06600 0.19000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001035
