#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016341.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_9016341
loop_
_publ_author_name
'Sejkora, J.'
'Plasil, J.'
'Veselovsky, F.'
'Cisarova, I.'
'Hlousek, J.'
_publ_section_title
;
 Ondrusite, CaCu4(AsO4)2(AsO3OH)2*10H2O, a new mineral species from the
 Jachymov ore district, Czech Republic: Description and crystal-structure determination
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              885
_journal_page_last               897
_journal_paper_doi               10.3749/canmin.49.3.885
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Jachymov (St. Joachimsthal) ore district, Czech Republic'
_chemical_formula_sum            'As4 Ca Cu4 H22 O26'
_chemical_name_mineral           Ondrusite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.78
_cell_angle_beta                 81.22
_cell_angle_gamma                85.05
_cell_formula_units_Z            1
_cell_length_a                   6.439
_cell_length_b                   7.999
_cell_length_c                   10.849
_cell_volume                     549.139
_database_code_amcsd             0018389
_exptl_crystal_density_diffrn    3.121
_cod_original_cell_volume        549.140
_cod_original_formula_sum        'Ca Cu4 As4 O26 H22'
_cod_database_code               9016341
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.50000 0.00000 0.00000 0.03310 Ca 0
Cu1 0.38910 0.36670 0.44060 0.02520 Cu 0
Cu2 0.89360 -0.07450 0.40596 0.02460 Cu 0
As1 -0.08720 0.38181 0.37135 0.02310 As 0
As2 0.41540 -0.01774 0.34141 0.02230 As 0
O1 -0.00490 0.51650 0.25470 0.03500 O 0
O2 -0.32840 0.43510 0.45410 0.02600 O 0
O3 0.09000 0.32780 0.46680 0.02200 O 0
O4 -0.12840 0.20350 0.30260 0.02800 O 0
O5 0.39350 -0.09170 0.20400 0.02700 O 0
O6 0.18370 -0.03740 0.43710 0.02300 O 0
O7 0.60610 -0.13210 0.40650 0.03000 O 0
O8 0.46680 0.18760 0.31800 0.02700 O 0
Wat1 0.98050 -0.15260 0.23690 0.03200 O 2
Wat2 0.41400 0.54580 0.23660 0.04200 O 2
Wat3 0.79800 0.10200 0.04840 0.05500 O 2
Wat4 0.32000 0.24810 0.06670 0.05600 O 2
Wat5 0.23300 0.54390 0.93370 0.05200 O 2
H1 -0.26870 0.22240 0.27850 0.05000 H 0
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
;
2023-05-10T18:56:57+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 0018389
