#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004393.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_9004393
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of geminite, Cu(AsO3OH)(H2O), a heteropolyhedral sheet
 structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1111
_journal_page_last               1118
_journal_volume                  33
_journal_year                    1995
_chemical_compound_source        'Cap Garone, France'
_chemical_formula_sum            'As Cu H3 O5'
_chemical_name_mineral           Geminite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                95.71
_cell_angle_beta                 90.94
_cell_angle_gamma                103.11
_cell_formula_units_Z            16
_cell_length_a                   9.841
_cell_length_b                   10.818
_cell_length_c                   15.733
_cell_volume                     1621.872
_database_code_amcsd             0005467
_exptl_crystal_density_diffrn    3.628
_cod_original_formula_sum        'Cu As H3 O5'
_cod_database_code               9004393
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-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
Cu1 0.49866 0.13660 0.04077 ? Cu 0
Cu2 0.48345 0.62955 0.45349 ? Cu 0
Cu3 0.01012 0.60394 0.44019 ? Cu 0
Cu4 0.02707 0.11589 0.06574 ? Cu 0
As1 0.26543 0.82512 0.39740 ? As 0
As2 0.24963 0.88816 0.08837 ? As 0
As3 0.23023 0.37903 0.40751 ? As 0
As4 0.30803 0.33700 0.10421 ? As 0
H1 0.24800 0.86800 0.26300 0.00320 H 0
H2 0.26200 0.09200 0.13500 0.00320 H 0
H3 0.23100 0.56200 0.35500 0.00320 H 0
H4 0.28400 0.36700 0.24600 0.00320 H 0
H5 0.12200 0.51900 0.20800 0.00500 H 0
H6 0.16800 0.66300 0.18100 0.00500 H 0
H7 0.09200 -0.00100 0.33900 0.00320 H 0
H8 0.12500 0.12200 0.30500 0.00320 H 0
H9 0.50000 0.11800 0.27900 0.00320 H 0
H10 0.37900 0.18700 0.33000 0.00320 H 0
H11 0.43000 0.61000 0.22100 0.00320 H 0
H12 0.40300 0.72000 0.18100 0.00320 H 0
O1 0.32680 0.70210 0.35640 ? O 0
O2 0.12420 0.78080 0.45710 ? O 0
O3 0.38540 0.93730 0.45670 ? O 0
O4 0.29120 0.81340 0.16880 ? O 0
O5 0.12190 0.79940 0.02190 ? O 0
O6 0.38810 0.95690 0.03280 ? O 0
O7 0.11480 0.29670 0.46960 ? O 0
O8 0.37290 0.45910 0.46550 ? O 0
O9 0.26610 0.28390 0.32370 ? O 0
O10 0.38380 0.21630 0.12250 ? O 0
O11 0.14540 0.28580 0.06100 ? O 0
O12 0.39960 0.44450 0.04360 ? O 0
O-h1 0.20460 0.89320 0.31590 ? O 0
O-h2 0.18820 0.01490 0.13640 ? O 0
O-h3 0.15530 0.48920 0.36350 ? O 0
O-h4 0.29990 0.42340 0.19980 ? O 0
OW1 0.09100 0.58770 0.18240 ? O 0
OW2 0.05370 0.07540 0.34010 ? O 0
OW3 0.43760 0.12410 0.32670 ? O 0
OW4 0.47260 0.66720 0.17920 ? O 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
;
2023-05-10T18:49:01+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
;
2024-08-02T12:20:34+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005467
