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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009478.cif $
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#
# 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_9009478
loop_
_publ_author_name
'Starova, G. L.'
'Filatov, S. K.'
'Fundamensky, V. S.'
'Vergasova, L. P.'
_publ_section_title
;
 The crystal structure of fedotovite, K2Cu3O(SO4)3
 Note: x(S3), z(S3), and z(O11) changed to match bond length table
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              613
_journal_page_last               616
_journal_paper_doi               10.1180/minmag.1991.055.381.14
_journal_volume                  55
_journal_year                    1991
_chemical_compound_source
'Tolbachik fissure eruption, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Cu3 K2 O13 S3'
_chemical_name_mineral           Fedotovite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.04
_cell_angle_gamma                90
_cell_length_a                   19.0370
_cell_length_b                   9.479
_cell_length_c                   14.231
_cell_formula_units_Z            8
_cell_volume                     2396.799
_database_code_amcsd             0014494
_exptl_crystal_density_diffrn    3.176
_cod_original_formula_sum        'K2 Cu3 S3 O13'
_cod_database_code               9009478
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.32573 0.75190 0.43880
K2 0.19570 0.73460 0.12490
Cu1 0.48071 0.01816 0.34265
Cu2 0.48587 0.47738 0.14018
Cu3 0.42119 0.74635 0.20615
S1 0.50646 0.75050 0.49040
S2 0.64724 0.02610 0.36520
S3 0.35150 0.46480 0.21480
O1 0.50000 0.89080 0.25000
O2 0.45010 0.82690 0.40660
O3 0.56200 0.67710 0.45820
O4 0.46360 0.64800 0.52670
O5 0.58910 0.05720 0.40980
O6 0.40510 0.43940 0.31830
O7 0.33850 0.61950 0.20000
O8 0.28030 0.39660 0.20070
O9 0.54780 0.85040 0.57060
O10 0.62150 0.07200 0.25850
O11 0.38440 0.41500 0.14300
O12 0.50000 0.60450 0.25000
O13 0.66060 0.87070 0.36990
O14 0.71690 0.09590 0.42430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014494
