#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017722.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_9017722
loop_
_publ_author_name
'Filatov, S. K.'
'Shablinskii, A. P.'
'Krivovichev, S. V.'
'Vergasova, L. P.'
'Moskaleva, S. V.'
_publ_section_title
;
 Petrovite, Na10CaCu2(SO4)8, a new fumarolic sulfate from the Great Tolbachik
 fissure eruption, Kamchatka Peninsula, Russia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              691
_journal_page_last               698
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source
'Great Tolbachik fissure, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Ca0.47 Cu0.883 K0.1 Mg0.117 Na4.96 O16 S4'
_chemical_name_mineral           Petrovite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.311
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6153
_cell_length_b                   9.0264
_cell_length_c                   12.7166
_cell_volume                     1374.727
_database_code_amcsd             0020915
_exptl_crystal_density_diffrn    2.802
_cod_data_source_file            inputs/fixed/downloads/18/18629.cif
_cod_data_source_block           18629
_cod_original_formula_sum        '(Cu.883 Mg.117) Na4.96 Ca.47 S4 K.1 O16'
_cod_database_code               9017722
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Cu1 0.18775 0.09010 0.05695 0.88300 0.03063
Mg1* 0.18775 0.09010 0.05695 0.11700 0.03063
Na1 0.43241 -0.58365 0.30936 0.53000 0.01780
Ca1* 0.43241 -0.58365 0.30936 0.47000 0.01780
S1 0.34743 -0.10480 -0.02775 1.00000 0.03690
S2 -0.03339 0.09005 -0.14717 1.00000 0.03480
S3 0.19689 0.42089 0.09920 1.00000 0.04630
S4 0.39105 0.08439 0.28612 1.00000 0.02860
Na5 0.92753 0.27643 0.08026 1.00000 0.03130
Na2 0.43690 0.27898 0.05467 1.00000 0.04080
Na3 0.16368 0.32870 -0.16980 1.00000 0.07540
Na4 0.28512 -0.24860 0.21027 0.90000 0.06000
K4* 0.28512 -0.24860 0.21027 0.10000 0.06000
O1 0.28360 0.02920 0.20630 1.00000 0.04880
O2 0.36400 0.35140 -0.12120 1.00000 0.07180
O3 0.08200 0.14650 -0.08910 1.00000 0.05620
O4 0.31960 0.05030 -0.01640 1.00000 0.05310
O5 0.11730 0.35510 0.14770 1.00000 0.08500
O6 -0.02510 -0.06350 -0.17700 1.00000 0.06360
O7 0.46850 -0.03350 0.31470 1.00000 0.08910
O8 0.28620 -0.50680 0.18910 1.00000 0.08460
O9 -0.08750 0.17960 -0.24430 1.00000 0.07420
O10 0.41960 -0.16140 0.07800 1.00000 0.06910
O11 0.09840 -0.09640 0.06860 1.00000 0.05400
O12 0.24820 0.29940 0.05430 1.00000 0.07350
O13 0.43340 0.20680 0.23060 1.00000 0.08830
O14 0.14750 0.52490 0.01890 1.00000 0.14100
O15 0.24860 -0.19340 -0.07340 1.00000 0.09600
O16 0.40410 -0.12990 -0.10680 1.00000 0.13100
Na6 -0.10700 0.41500 -0.26290 0.30000 0.12000
Na6* -0.13700 0.42400 -0.26800 0.23000 0.09200
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
;
2024-08-02T12:21:57+03:00
;Changed the following '_atom_site_aniso_label' values:
'Mg1'' -> 'Mg1*'
'Ca1'' -> 'Ca1*'
'K4'' -> 'K4*'
'Na6'' -> 'Na6*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020915
