#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/47/9014704.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_9014704
loop_
_publ_author_name
'Malcherek, T.'
'Schluter, J.'
_publ_section_title
;
 Structures of the pseudo-trigonal polymorphs of Cu2(OH)3Cl
 Note: Sample #1
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              334
_journal_page_last               341
_journal_paper_doi               10.1107/S0108768109013901
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source        'Vendida mine, Sierra Gorda district, Chile'
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Clinoatacamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.492
_cell_angle_gamma                90
_cell_length_a                   6.1675
_cell_length_b                   6.8327
_cell_length_c                   9.1517
_cell_formula_units_Z            4
_cell_volume                     380.379
_database_code_amcsd             0017749
_exptl_crystal_density_diffrn    3.729
_cod_original_formula_sum        'Cu2 O3 H3 Cl'
_cod_database_code               9014704
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-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 0.01190 0.01310 0.00910 -0.00140 0.00050 0.00040
Cu2 0.01270 0.01130 0.01250 0.00100 0.00510 0.00000
Cu3 0.01530 0.01140 0.00970 0.00180 0.00290 0.00170
O1 0.02530 0.01380 0.01100 -0.00610 0.00540 -0.00170
O2 0.01390 0.01230 0.01250 0.00010 0.00430 -0.00050
O3 0.01600 0.01350 0.01090 0.00050 0.00260 0.00240
H1 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
H2 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
H3 0.02600 0.00000 0.00000 0.00000 0.00000 0.00000
Cl 0.01640 0.01680 0.01480 -0.00070 0.00080 0.00090
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.00000 0.50000 0.50000
Cu2 0.00000 0.00000 0.00000
Cu3 0.25920 0.23666 0.74865
O1 0.30680 0.29170 0.54800
O2 0.42210 0.98220 0.77570
O3 0.25770 0.67980 0.54000
H1 0.28100 0.18100 0.48600
H2 0.55200 0.98200 0.72700
H3 0.24600 0.79500 0.47700
Cl 0.11170 0.99576 0.30678
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017749
