#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007688.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_9007688
loop_
_publ_author_name
'Harding, M. M.'
'Kariuki, B. M.'
'Cernik, R.'
'Cressey, G.'
_publ_section_title
;
 The structure of aurichalcite, (Cu,Zn)5(OH)6(CO3)2, determined from
 a microcrystal
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              673
_journal_page_last               676
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C2 H6 Cu2 O12 Zn3'
_chemical_name_mineral           Aurichalcite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.04
_cell_angle_gamma                90
_cell_length_a                   13.82
_cell_length_b                   6.419
_cell_length_c                   5.29
_cell_volume                     460.594
_exptl_crystal_density_diffrn    3.932
_[local]_cod_chemical_formula_sum_orig 'Cu2 Zn3 (O12 C2) H6'
_cod_database_code               9007688
_amcsd_database_code             AMCSD#0009677
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
Cu1 0.23710 0.75000 0.92820 0.50000 0.00900
Zn1 0.23710 0.75000 0.92820 0.50000 0.00900
Cu2 0.24780 0.49720 0.42060 0.50000 0.00900
Zn2 0.24780 0.49720 0.42060 0.50000 0.00900
Zn3 0.12420 0.25000 0.86550 1.00000 0.00900
Cu4 0.39130 0.25000 0.88390 0.50000 0.00900
Zn4 0.39130 0.25000 0.88390 0.50000 0.00900
O-H1 0.31150 0.75000 0.29900 1.00000 0.00600
O-H2 0.32820 0.98270 0.76070 1.00000 0.00400
O-H3 0.18040 0.25000 0.54460 1.00000 0.00700
O-H4 0.16170 0.00090 0.07110 1.00000 0.01200
C1 0.44490 0.25000 0.36530 1.00000 ?
O11 0.35150 0.25000 0.29810 1.00000 0.01800
O12 0.48630 0.25000 0.60910 1.00000 0.04000
O13 0.50090 0.25000 0.19640 1.00000 0.01100
C2 0.05360 0.75000 0.51410 1.00000 ?
O21 0.15210 0.75000 0.59160 1.00000 0.00800
O22 0.01830 0.75000 0.27370 1.00000 0.00700
O23 0.00600 0.75000 0.69900 1.00000 0.02200