#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010453.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_9010453
loop_
_publ_author_name
'Elliot, P.'
'Brugger, J.'
'Pring, A.'
'Cole, M. L.'
'Willis, A. C.'
'Kolitsch, U.'
_publ_section_title
;
 Birchite, a new mineral from Broken Hill, New South Wales, Australia:
 Description and structure refinement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              910
_journal_page_last               917
_journal_paper_doi               10.2138/am.2008.2732
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Block 14 Opencut, Broken Hill, New South Wales, Australia'
_chemical_formula_sum            'Cd2 Cu2 H10 O17 P2 S'
_chemical_name_mineral           Birchite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4768
_cell_length_b                   20.8938
_cell_length_c                   6.1640
_cell_volume                     1349.301
_database_code_amcsd             0004585
_exptl_crystal_density_diffrn    3.553
_cod_original_formula_sum        'Cd2 Cu2 P2 S O17 H10'
_cod_database_code               9010453
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cd 0.90709 0.60270 0.54392 0.02370 Cd 0
Cu 0.10856 0.56327 0.12074 0.01920 Cu 0
P 0.17350 0.54334 0.63330 0.01630 P 0
S 0.94680 0.75000 0.75960 0.02390 S 0
O1 0.98800 0.75000 0.98520 0.03400 O 0
O2 0.80660 0.75000 0.74900 0.02400 O 0
O3 0.99990 0.69260 0.64910 0.03800 O 0
O4 0.28880 0.58650 0.65740 0.02020 O 0
O5 0.07640 0.54890 0.81750 0.01960 O 0
O6 0.21810 0.47290 0.60990 0.01910 O 0
O7 0.09250 0.56170 0.42980 0.01920 O 0
Wat1 0.95030 0.62110 0.14180 0.02180 O 2
Wat2 0.22120 0.65930 0.05930 0.02110 O 2
Wat3 0.69470 0.75000 0.13850 0.03000 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
;
2023-05-10T18:52:35+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 0004585
