#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008277.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_9008277
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 Posnjakite: [Cu4(OH)6(H2O)O] octahedral sheets in its structure
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              249
_journal_page_last               257
_journal_volume                  149
_journal_year                    1979
_chemical_compound_source        'Fowey Consols, England'
_chemical_formula_sum            'Cu4 H8 O11 S'
_chemical_name_mineral           Posnjakite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.98
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.578
_cell_length_b                   6.345
_cell_length_c                   7.863
_cell_volume                     466.057
_database_code_amcsd             0010806
_exptl_crystal_density_diffrn    3.351
_cod_depositor_comments
;
    Z value inserted to be consistent with given formula
                               miguel
;
_cod_original_formula_sum        'Cu4 S O11 H8'
_cod_database_code               9008277
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.00309 0.00653 0.01417 0.00000 0.00427 0.00156
Cu2 0.00707 0.00938 0.01197 0.00000 0.00263 0.00179
Cu3 0.00575 0.00653 0.01368 0.00000 0.00460 0.00134
Cu4 0.00884 0.00857 0.01197 0.00000 0.00526 -0.00067
S 0.01459 0.01897 0.00708 -0.00210 0.00000 0.00000
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
Cu1 0.56210 0.51890 0.97740 ? Cu 0
Cu2 0.07300 0.98560 0.01850 ? Cu 0
Cu3 0.81990 0.74940 0.00270 ? Cu 0
Cu4 0.31930 0.75310 -0.00120 ? Cu 0
S 0.63330 0.71790 0.42330 ? S 0
O1 0.36100 0.54400 0.84700 0.01140 O 0
O2 0.86200 0.99800 0.88500 0.00887 O 0
O3 0.28000 0.95300 0.14900 0.01013 O 0
O4 0.03400 0.72100 0.12100 0.01393 O 0
O-H5 0.77400 0.49600 0.11900 0.01646 O 1
O6 0.60900 0.77600 0.87900 0.00887 O 0
O7 0.56100 0.75300 0.20900 0.01140 O 0
O8 0.04500 0.70000 0.70700 0.02153 O 0
O9 0.03000 0.25100 0.49400 0.04939 O 0
O10 0.25600 0.14300 0.51500 0.03293 O 0
O11 0.18400 0.50900 0.45800 0.05573 O 0
H1 0.34000 0.51000 0.84000 0.02533 H 0
H2 0.35000 0.02000 0.79000 0.02533 H 0
H3 0.32000 0.89000 0.31000 0.02533 H 0
H4 0.08000 0.71000 0.26000 0.02533 H 0
H6 0.58000 0.77000 0.81000 0.02533 H 0
H81 0.01000 0.60000 0.61000 0.02533 H 0
H82 0.01000 0.72000 0.62000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:17+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 0010806
