#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016141.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_9016141
loop_
_publ_author_name
'Pekov, I. V.'
'Zelenski, M. E.'
'Zubkova, N. V.'
'Ksenofontov, D. A.'
'Kabalov, Y. K.'
'Chukanov, N. V.'
'Yapaskurt, V. O.'
'Zadov, A. E.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Krasheninnikovite, KNa2CaMg(SO4)3F, a new mineral from
 the Tolbachik volcano, Kamchatka, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1788
_journal_page_last               1795
_journal_paper_doi               10.2138/am.2012.4104
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum            'Ca3 F3 K2.44 Mg3 Na6.56 O36 S9'
_chemical_name_mineral           Krasheninnikovite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.6682
_cell_length_b                   16.6682
_cell_length_c                   6.9007
_cell_volume                     1660.356
_database_code_amcsd             0019472
_exptl_crystal_density_diffrn    2.722
_cod_original_formula_sum        'Mg3 Ca3 Na6.56 K2.44 S9 F3 O36'
_cod_database_code               9016141
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x,x-y,-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,z
-x+y,y,-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,z
-y,-x,-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-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
Mg 0.50000 0.00000 0.00000 1.00000 0.00900
Ca 0.00000 0.23710 0.25000 1.00000 0.01200
Na1 0.70380 0.11580 0.25000 1.00000 0.02500
K1 0.00000 0.00000 0.00000 1.00000 0.02700
K2 0.66667 0.33333 0.00000 0.72000 0.05300
Na2 0.66667 0.33333 0.00000 0.28000 0.05300
S1 0.81170 0.00000 0.25000 1.00000 0.01300
S2 0.53710 0.68430 0.25000 1.00000 0.01500
F 0.55770 0.00000 0.25000 1.00000 0.01900
O1 0.47060 0.71390 0.25000 1.00000 0.01400
O2 0.52370 0.62630 0.42340 1.00000 0.05200
O3 0.62710 0.76320 0.25000 1.00000 0.05200
O4 0.82300 -0.07890 0.25000 1.00000 0.02200
O5 0.75590 0.00000 0.08600 1.00000 0.02500
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:17+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'K'  converted to 'K1'
duplicated label 'K' at index 4 converted to 'K2'
the first duplicated label 'Na'  converted to 'Na1'
duplicated label 'Na' at index 5 converted to 'Na2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019472
