#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017687.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_9017687
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. III. Evdokimovite, Tl4(VO)3(SO4)5(H2O)5
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1711
_journal_page_last               1724
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Tolbachik volcano, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'H10 O28 S5 Tl4 V3'
_chemical_name_mineral           Evdokimovite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.347
_cell_angle_gamma                90
_cell_length_a                   6.2958
_cell_length_b                   10.110
_cell_length_c                   39.426
_cell_volume                     2509.440
_database_code_amcsd             0020611
_exptl_crystal_density_diffrn    4.205
_cod_data_source_file            inputs/fixed/downloads/18/18594.cif
_cod_data_source_block           18594
_cod_original_formula_sum        'Tl4 V3 S5 O28 H10'
_cod_database_code               9017687
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-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 0.02580 0.02850 0.02980 0.00230 -0.00380 -0.00380
Tl2 0.03860 0.02880 0.02710 0.00010 -0.00360 0.00330
Tl3 0.04240 0.02870 0.03150 -0.00540 0.00920 0.00030
Tl4 0.19100 0.02600 0.04200 -0.00200 -0.00500 -0.00500
Tl4A 0.03500 0.04300 0.05400 -0.00400 0.00900 -0.02000
Tl4B 0.06500 0.03400 0.06900 0.00600 -0.05500 -0.00500
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
Tl1 0.55250 0.13654 0.20117 1.00000 0.02810
Tl2 0.29370 0.76251 0.13287 1.00000 0.03150
Tl3 0.91150 0.46240 0.13815 1.00000 0.03410
Tl4 0.27030 -0.09700 0.03510 0.70000 0.08650
Tl4A 0.06200 -0.05080 0.01610 0.17000 0.04400
Tl4B 0.42900 -0.05680 0.01790 0.13000 0.05600
V1 0.03870 0.25720 0.26966 1.00000 0.01420
V2 0.75700 0.06650 0.10279 1.00000 0.01140
V3 0.25350 0.33050 0.05437 1.00000 0.00830
S1 0.25050 0.11510 0.11280 1.00000 0.01030
S2 0.46810 0.47810 0.18990 1.00000 0.01800
S3 0.75080 0.29470 0.04620 1.00000 0.01300
S4 0.53460 0.27620 0.28540 1.00000 0.01400
S5 0.75890 -0.25300 0.07140 1.00000 0.02600
O1 0.50400 0.18900 0.31570 1.00000 0.00900
O2 0.07200 0.04800 0.09490 1.00000 0.01700
O3 0.75800 0.30400 0.00960 1.00000 0.01900
Wat4 0.75600 -0.07700 0.13960 1.00000 0.02500
Wat5 0.04200 0.16400 0.21630 1.00000 0.03100
O6 0.93800 0.36900 0.06110 1.00000 0.01200
O7 -0.43100 0.41100 0.29810 1.00000 0.01300
O8 0.72300 0.23000 0.26580 1.00000 0.02800
Wat9 0.25100 0.43500 0.00930 1.00000 0.02600
O10 0.24700 0.19900 0.03360 1.00000 0.01900
O11 0.76000 0.18700 0.12920 1.00000 0.02600
O12 0.75300 0.14700 0.05680 1.00000 0.01400
O13 0.74400 -0.11000 0.07070 1.00000 0.01300
Wat14 0.99600 0.42100 0.24070 1.00000 0.01800
O15 0.56500 0.36700 0.06210 1.00000 0.02400
O16 0.29200 0.38800 0.18810 1.00000 0.02600
O17 0.24200 0.11000 0.14870 1.00000 0.02000
O18 0.44700 -0.17300 0.19400 1.00000 0.02100
O19 0.44600 0.04700 0.10090 1.00000 0.02300
Wat20 0.25200 0.53600 0.07360 1.00000 0.02600
O21 0.35900 0.27100 0.26120 1.00000 0.02000
O22 0.26100 0.25900 0.10220 1.00000 0.02200
O23 0.77000 -0.29600 0.10880 1.00000 0.04700
O24 0.43000 0.56500 0.21940 1.00000 0.02300
O25 0.48200 0.55200 0.15840 1.00000 0.02700
O26 0.66400 0.40100 0.19600 1.00000 0.02300
O27 0.57700 -0.31400 0.05530 1.00000 0.06600
O28 0.92400 -0.28700 0.05150 1.00000 0.11000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020611