#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013954.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_9013954
loop_
_publ_author_name
'Elliot, P.'
'Brugger, J.'
'Caradoc-Davies T'
_publ_section_title
;
 Description and crystal structure of a new mineral, edwardsite,
 Cu3Cd2(SO4)2(OH)6·4H2O, from Broken Hill, New South Wales, Australia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              39
_journal_page_last               53
_journal_paper_doi               10.1180/minmag.2010.074.1.39
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Block 14 Opencut, Broken Hill, Australia'
_chemical_formula_sum            'Cd1.89 Cu3 H22.02 O18 S2 Zn0.11'
_chemical_name_mineral           Edwardsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.04
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.863
_cell_length_b                   13.129
_cell_length_c                   11.169
_cell_volume                     1465.862
_database_code_amcsd             0014597
_exptl_crystal_density_diffrn    3.555
_cod_original_formula_sum        'Cu3 Cd1.89 Zn.11 S2 O18 H22.02'
_cod_database_code               9013954
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.52495 0.74448 1.01316 1.00000 0.00950 Cu 0
Cu2 0.50000 0.50000 1.00000 1.00000 0.00930 Cu 0
Cu3 0.50000 0.50000 0.50000 1.00000 0.00950 Cu 0
Cu4 0.49372 0.37193 0.74106 1.00000 0.00910 Cu 0
Cd1 -0.00341 0.56798 0.31880 1.00000 0.01030 Cd 0
Cd2 0.56339 0.61959 0.77299 0.89000 0.01170 Cd 0
Zn 0.56339 0.61959 0.77299 0.11000 0.01170 Zn 0
S1 0.18421 0.38395 0.49236 1.00000 0.00920 S 0
S2 0.19454 0.61158 0.89026 1.00000 0.00950 S 0
O1 0.13020 0.28140 0.48830 1.00000 0.01570 O 0
O2 0.32920 0.38030 0.52690 1.00000 0.01120 O 0
O3 0.15500 0.44830 0.58770 1.00000 0.01180 O 0
O4 0.12220 0.43070 0.36040 1.00000 0.01250 O 0
O5 0.32880 0.62170 0.99320 1.00000 0.01330 O 0
O6 0.18570 0.66880 0.77280 1.00000 0.01410 O 0
O7 0.09440 0.65260 0.93800 1.00000 0.01390 O 0
O8 0.16630 0.50210 0.85620 1.00000 0.01340 O 0
O-H9 0.60770 0.61750 0.98630 1.00000 0.01480 O 1
O-H10 0.60950 0.72750 1.20140 1.00000 0.01100 O 1
O-H11 0.55730 0.25270 0.67700 1.00000 0.01260 O 1
O-H12 0.43160 0.49030 0.80790 1.00000 0.01140 O 1
O-H13 0.44260 0.63100 0.54990 1.00000 0.01100 O 1
O-H14 0.40440 0.52950 0.31570 1.00000 0.01250 O 1
Wat15 0.13350 0.62480 0.20900 1.00000 0.01750 O 2
Wat16 0.15660 0.65070 0.49780 1.00000 0.01380 O 2
Wat17 -0.10000 0.72010 0.25040 1.00000 0.01730 O 2
Wat18 0.79940 0.59790 0.86060 1.00000 0.02470 O 2
H1 0.70000 0.61500 1.01100 1.00000 0.03500 H 0
H2 0.69800 0.70700 1.22600 1.00000 0.03500 H 0
H3 0.64400 0.22800 0.70000 1.00000 0.03500 H 0
H4 0.33600 0.48800 0.77100 1.00000 0.03500 H 0
H5 0.35300 0.63400 0.53400 1.00000 0.03500 H 0
H6 0.32100 0.55600 0.30200 1.00000 0.03500 H 0
H7 0.14300 0.69600 0.20600 1.00000 0.03500 H 0
H8 0.11600 0.60100 0.12500 1.00000 0.03500 H 0
H9 0.13500 0.72000 0.49400 1.00000 0.03500 H 0
H10 0.14500 0.62500 0.57000 1.00000 0.03500 H 0
H11 -0.10200 0.75100 0.17100 1.00000 0.03500 H 0
H12 -0.04200 0.76900 0.31200 1.00000 0.03500 H 0
H13 0.83700 0.65500 0.91300 1.00000 0.03500 H 0
H14 0.86200 0.57200 0.83100 1.00000 0.03500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:42:39+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:54+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
'OH10' -> 'O-H10'
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
'OH14' -> 'O-H14'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014597
