#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007849.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_9007849
loop_
_publ_author_name
'Oswald, H. R.'
'Reller, A.'
'Schmalle, H. W.'
'Dubler, E.'
_publ_section_title
;
 Structure of copper(II) hydroxide, Cu(OH)2
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2279
_journal_page_last               2284
_journal_paper_doi               10.1107/S0108270190006230
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'Cu H2 O2'
_chemical_name_mineral           Spertiniite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.9471
_cell_length_b                   10.593
_cell_length_c                   5.2564
_cell_volume                     164.098
_database_code_amcsd             0010212
_exptl_crystal_density_diffrn    3.949
_cod_original_formula_sum        'Cu O2 H2'
_cod_database_code               9007849
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
Cu 0.00830 0.00760 0.00980 -0.00090 0.00000 0.00000
O1 0.01250 0.00830 0.01680 0.00470 0.00000 0.00000
O2 0.00990 0.00640 0.00390 0.00080 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
Cu 0.50000 0.68200 0.25000 0.00860
O1 0.00000 0.55830 0.25340 0.01250
O2 0.00000 0.79940 0.19670 0.01010
H1 0.00000 0.50580 0.41180 0.02700
H2 0.00000 0.90010 0.19140 0.03200