#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017686.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_9017686
loop_
_publ_author_name
'Siidra, O. I.'
'Vergasova, L. P.'
'Kretser, Y. L.'
'Polekhovsky, Y. S.'
'Filatov, S. K.'
'Krivovichev, S. V.'
_publ_section_title
;
 Unique thallium mineralization in the fumaroles of the Tolbachik volcano,
 Kamchatka Peninsula, Russia. II. Karpovite Tl2VO(SO4)2(H2O)
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1699
_journal_page_last               1709
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Tolbachik volcano, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'H2 O10 S2 Tl2 V'
_chemical_name_mineral           Karpovite
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.353
_cell_angle_gamma                90
_cell_length_a                   4.6524
_cell_length_b                   11.0757
_cell_length_c                   9.3876
_cell_volume                     478.598
_database_code_amcsd             0020608
_exptl_crystal_density_diffrn    4.759
_cod_data_source_file            inputs/fixed/downloads/18/18593.cif
_cod_data_source_block           18593
_cod_original_formula_sum        'Tl2 V S2 O10 H2'
_cod_database_code               9017686
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.02858 0.02149 0.02506 -0.00200 0.00291 -0.00240
Tl2 0.03550 0.02296 0.02550 -0.00320 0.00434 -0.00130
V1 0.01200 0.01120 0.01390 0.00170 0.00130 -0.00090
S1 0.01320 0.01440 0.01370 -0.00080 0.00100 0.00160
S2 0.01460 0.01450 0.01280 0.00000 0.00130 -0.00230
O1 0.03600 0.02400 0.03100 -0.01200 0.00700 0.01100
Wat2 0.02330 0.01640 0.03080 0.00200 0.00100 -0.00700
O3 0.02280 0.01540 0.02720 0.00300 0.00600 -0.00400
O4 0.02840 0.02840 0.01590 -0.00600 -0.00500 -0.00400
O5 0.02330 0.01540 0.02630 0.00000 0.01100 -0.00100
O6 0.02070 0.02070 0.02580 0.00300 0.01200 0.00400
O7 0.02530 0.03010 0.01660 0.00000 -0.00400 0.00600
O8 0.03200 0.01890 0.03100 0.00300 0.00700 -0.01100
O9 0.01950 0.02010 0.02060 -0.00600 -0.00300 0.00100
O10 0.02070 0.03270 0.01840 0.00700 -0.00400 -0.00600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl1 0.10285 0.40501 0.58853 0.02514
Tl2 0.30897 0.57438 0.22068 0.02802
V1 0.90170 0.26252 0.19462 0.01242
S1 0.48350 0.17585 0.41880 0.01387
S2 0.64640 0.80802 0.04610 0.01404
O1 0.38700 0.06070 0.46520 0.03000
Wat2 0.04630 0.08140 0.12250 0.02380
O3 0.79230 0.39000 0.24490 0.02160
O4 0.64570 0.24280 0.53870 0.02500
O5 0.66530 0.15380 0.30270 0.02100
O6 0.82740 0.83230 0.93010 0.02160
O7 0.80550 0.73780 0.16310 0.02480
O8 0.55750 0.92630 0.09510 0.02730
O9 0.38890 0.73540 0.98300 0.02070
O10 0.23410 0.25310 0.35750 0.02460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020608