#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017742.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_9017742
loop_
_publ_author_name
'Shablinskii, A. P.'
'Filatov, S. K.'
'Krivivichev, S. V.'
'Vergasova L P. Moskaleva S V'
'Avdontseva, E. Y.'
'Knyazev, A. V.'
'Bubnova, R. S.'
_publ_section_title
;
 Dobrovolskyite, Na4Ca(SO4)3, a new fumarolic sulfate from the Great
 Tolbachik fissure eruption, Kamchatka Peninsula, Russia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              233
_journal_page_last               241
_journal_volume                  85
_journal_year                    2021
_chemical_compound_source
'Great Tolbachik fissure eruption, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Ca2 Na8 O24 S6'
_chemical_name_mineral           Dobrovolskyite
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   15.728
_cell_length_b                   15.728
_cell_length_c                   22.004
_cell_volume                     4713.888
_database_code_amcsd             0020962
_exptl_crystal_density_diffrn    2.665
_cod_data_source_file            inputs/fixed/downloads/18/18649.cif
_cod_data_source_block           18649
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Na8 Ca2 S6 O24'
_cod_database_code               9017742
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
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
Na1 0.00000 0.00000 0.73820 1.00000 0.02900
Na2 0.00000 0.00000 0.38830 1.00000 0.08100
Na3 0.54130 0.45070 0.50140 1.00000 0.05200
Na4 0.88940 0.78380 0.47350 1.00000 0.09400
Na5 0.00000 0.00000 0.54030 1.00000 0.05400
Na6 0.65880 0.69050 0.57210 1.00000 0.11600
Na7 0.66350 0.96780 0.57190 1.00000 0.10500
Na8 0.00000 0.00000 0.23260 1.00000 0.11000
Na9 0.43850 0.88910 0.66540 1.00000 0.07600
Na10 0.66667 0.33333 0.42080 1.00000 0.10100
Na11 0.70510 0.99590 0.73690 1.00000 0.11700
Na12 0.33333 0.66667 0.59890 1.00000 0.19500
Ca1 0.12030 0.87730 0.30730 1.00000 0.06300
Ca2 0.72080 0.72430 0.73600 1.00000 0.17100
S1 0.89810 0.79290 0.63080 1.00000 0.03700
S2 0.11300 0.88340 0.46300 1.00000 0.05300
S3 0.55160 0.11830 0.65030 1.00000 0.07500
S4 0.77720 0.55750 0.48940 1.00000 0.05900
S5 0.43600 0.55970 0.50840 1.00000 0.06400
S6 0.56770 0.78500 0.68170 1.00000 0.09200
O1 0.91310 0.83530 0.57240 1.00000 0.10000
O2 0.54580 0.61910 0.50110 1.00000 0.12800
O3 0.15080 0.85760 0.40620 1.00000 0.10400
O4 0.79500 0.74360 0.63490 1.00000 0.10000
O5 0.06720 0.93660 0.46040 1.00000 0.10400
O6 0.95590 0.85420 0.67440 0.75000 0.10000
O6* 0.90600 0.84700 0.68400 0.25000 0.11400
O7 0.76530 0.45430 0.49300 1.00000 0.13400
O8 0.21600 0.94870 0.49000 1.00000 0.10400
O9 0.42630 0.61080 0.56720 1.00000 0.12800
O10 0.60980 0.74370 0.64490 1.00000 0.14600
O11 0.40220 0.45660 0.50870 1.00000 0.12800
O12 0.93740 0.72690 0.63150 1.00000 0.10000
O13 0.73200 0.62100 0.49840 0.50000 0.13400
O13* 0.72000 0.55500 0.53970 0.50000 0.13400
O14 0.46400 0.05160 0.66910 0.50000 0.11800
O15 0.50600 0.10100 0.70340 0.50000 0.11800
O16 0.58210 0.87470 0.66030 1.00000 0.14600
O17 0.39470 0.58720 0.45900 1.00000 0.12800
O18 0.59010 0.79730 0.74870 1.00000 0.14600
O19 0.64470 0.21520 0.65030 1.00000 0.11800
O20 0.45790 0.72550 0.68540 1.00000 0.14600
O21 0.14000 0.85600 0.52110 0.50000 0.10400
O22 0.75780 0.60330 0.43990 1.00000 0.13400
O23 0.88590 0.63070 0.49850 1.00000 0.13400
O24 0.70100 0.11800 0.81090 0.50000 0.10400
O25 0.52440 0.09970 0.58550 1.00000 0.11800
O26 0.59100 0.05450 0.63440 0.50000 0.11800
O27 0.60020 0.11530 0.70550 0.50000 0.11800
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'O6'' -> 'O6*'
'O13'' -> 'O13*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020962
