#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008270.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_9008270
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 Ktenasite, another mineral with 2[(Cu,Zn)2(OH)3O]- octahedral sheets
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              129
_journal_page_last               140
_journal_paper_doi               10.1524/zkri.1978.147.1-2.129
_journal_volume                  147
_journal_year                    1978
_chemical_compound_source        'Miniera Trentin, Vicenza, Italy'
_chemical_formula_sum            'Cu2.4 H18 O20 S2 Zn2.6'
_chemical_name_mineral           Ktenasite
_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                 95.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.589
_cell_length_b                   6.166
_cell_length_c                   23.751
_cell_volume                     814.665
_database_code_amcsd             0010799
_exptl_crystal_density_diffrn    2.955
_cod_original_formula_sum        'Cu2.4 Zn2.6 S2 O20 H18'
_cod_database_code               9008270
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 -0.01060 0.09950 0.24900 0.45000 ? Cu 0
Zn1 -0.01060 0.09950 0.24900 0.55000 ? Zn 0
Cu2 0.49900 -0.15080 0.24700 0.75000 ? Cu 0
Zn2 0.49900 -0.15080 0.24700 0.25000 ? Zn 0
Zn 0.00000 0.00000 0.00000 1.00000 ? Zn 0
S 0.36000 0.05710 0.37380 1.00000 ? S 0
O1 0.33280 0.09460 0.31280 1.00000 ? O 0
O-h2 0.60730 0.10490 0.20960 1.00000 ? O 0
O-h3 0.83960 0.35560 0.28960 1.00000 ? O 0
O-h4 0.16350 0.34400 0.21490 1.00000 ? O 0
O5 0.12640 -0.00710 0.39270 1.00000 ? O 0
O6 0.44090 0.25940 0.40180 1.00000 ? O 0
O7 0.53850 -0.11610 0.38590 1.00000 ? O 0
Ow8 0.91630 0.06260 0.08270 1.00000 ? O 0
Ow9 0.32810 0.16170 0.01890 1.00000 ? O 0
Ow10 0.14360 -0.28900 0.02900 1.00000 ? O 0
H2 0.59300 0.08300 0.17500 1.00000 0.02533 H 0
H3 0.85600 0.35000 0.32800 1.00000 0.02533 H 0
H4 0.15400 0.34400 0.18400 1.00000 0.02533 H 0
H81 0.98900 0.03100 0.10300 1.00000 0.02533 H 0
H82 0.78200 0.01700 0.07700 1.00000 0.02533 H 0
H91 0.36300 0.07800 0.01600 1.00000 0.02533 H 0
H92 0.36200 0.25000 0.04600 1.00000 0.02533 H 0
H101 0.20200 -0.23900 0.05600 1.00000 0.02533 H 0
H102 0.04200 -0.33300 0.05600 1.00000 0.02533 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
;
2023-05-18T08:42:27+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
;
2024-08-02T12:21:10+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010799
