#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014030.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_9014030
loop_
_publ_author_name
'Sejkora, J.'
'Plasil, J.'
'Ondrus, P.'
'Veselovsky, F.'
'Cisarova, I.'
'Hlousek, J.'
_publ_section_title
;
 Slavkovite, Cu13(AsO4)6(AsO3OH)4*23H2O, a new mineral species from Horni Slavkov
 and Jachymov, Czech Republic: Description and crystal-structure determination
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1157
_journal_page_last               1170
_journal_paper_doi               10.3749/canmin.48.5.1157
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Geschieber vein, Svornost mine, Jachymov ore district, Czech Republic'
_chemical_formula_sum            'As10 Cu13 H50 O63'
_chemical_name_mineral           Slavkovite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.882
_cell_angle_beta                 101.036
_cell_angle_gamma                98.022
_cell_formula_units_Z            1
_cell_length_a                   6.4240
_cell_length_b                   14.3700
_cell_length_c                   16.5590
_cell_volume                     1435.807
_database_code_amcsd             0017870
_exptl_crystal_density_diffrn    3.046
_cod_original_formula_sum        'Cu13 As10 O63 H50'
_cod_database_code               9014030
loop_
_space_group_symop_operation_xyz
x,y,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.41461 0.42842 0.20614 1.00000 0.02280 Cu 0
Cu2 0.12578 0.42043 0.01258 1.00000 0.01580 Cu 0
Cu3 0.69605 0.65150 0.15208 1.00000 0.01610 Cu 0
Cu4 0.29739 0.86071 0.33729 1.00000 0.01600 Cu 0
Cu5 0.11363 0.03619 0.43914 1.00000 0.01530 Cu 0
Cu6 0.49273 0.84667 0.18181 1.00000 0.01640 Cu 0
Cu7 0.50000 0.00000 0.00000 1.00000 0.04080 Cu 0
As1 0.62686 0.40379 0.04914 1.00000 0.01370 As 0
As2 0.20616 0.62084 0.18253 1.00000 0.01500 As 0
As3 0.99458 0.89560 0.16282 1.00000 0.01500 As 0
As4 0.78782 0.80345 0.33903 1.00000 0.01420 As 0
As5 0.63285 0.09735 0.45695 1.00000 0.01330 As 0
O11 0.83170 0.45100 0.01060 1.00000 0.01520 O 0
O12 0.67080 0.29560 0.06380 1.00000 0.02150 O 0
O13 0.61150 0.47730 0.14130 1.00000 0.01940 O 0
O14 0.38980 0.39040 -0.02200 1.00000 0.01800 O 0
O-H21 0.23020 0.67000 0.29040 1.00000 0.03060 O 1
O22 -0.02020 0.64560 0.13120 1.00000 0.01680 O 0
O23 0.20110 0.50190 0.16530 1.00000 0.02250 O 0
O24 0.41550 0.68210 0.15770 1.00000 0.01830 O 0
O31 0.00950 0.87550 0.06020 1.00000 0.02080 O 0
O32 0.22450 0.86910 0.21660 1.00000 0.01680 O 0
O33 0.99200 0.01420 0.19910 1.00000 0.02720 O 0
O34 0.77500 0.82250 0.16970 1.00000 0.02040 O 0
O-H41 0.75960 0.79230 0.43820 1.00000 0.02290 O 1
O42 0.79210 0.69170 0.28170 1.00000 0.02030 O 0
O43 0.01410 0.88220 0.35100 1.00000 0.01800 O 0
O44 0.57440 0.85230 0.30370 1.00000 0.01530 O 0
O51 0.69420 0.16590 0.39240 1.00000 0.02170 O 0
O52 0.62270 0.16980 0.55160 1.00000 0.01840 O 0
O53 0.82640 0.02780 0.46800 1.00000 0.01510 O 0
O54 0.39190 0.02360 0.41150 1.00000 0.01780 O 0
Wat1 0.21420 0.37290 0.26660 1.00000 0.04360 O 2
Wat2 0.56480 0.31570 0.21330 1.00000 0.03810 O 2
Wat3 0.61860 0.53320 0.32720 1.00000 0.03840 O 2
Wat4 0.08730 0.30370 0.05470 1.00000 0.02190 O 2
Wat5 0.04710 0.11330 0.35790 1.00000 0.02300 O 2
Wat6 0.67380 0.07620 0.11080 1.00000 0.05050 O 2
Wat7 0.24860 0.04600 0.03360 1.00000 0.05110 O 2
Wat8 0.37390 0.28180 0.38770 1.00000 0.06350 O 2
Wat9 0.43340 0.12650 0.22930 1.00000 0.06160 O 2
Wat10 0.40770 0.85920 0.06490 1.00000 0.02090 O 2
Wat11 0.99900 0.46550 0.37460 0.50000 0.05410 O 2
Wat12 0.97700 0.34330 0.48250 0.50000 0.05430 O 2
Wat13 0.40800 0.59410 0.45330 0.25000 0.03400 O 2
Wat14 0.45900 0.56290 0.46980 0.25000 0.03400 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017870
