#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011830.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_9011830
loop_
_publ_author_name
'Krause, W.'
'Bernhardt, H. J.'
'Braithwaite, R. S. W.'
'Kolitsch, U.'
'Pritchard, R.'
_publ_section_title
;
 Kapellasite, Cu3Zn(OH)6Cl2, a new mineral from Lavrion, Greece, and its
 crystal structure
 Locality: Lavrion, Greece
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              329
_journal_page_last               340
_journal_volume                  70
_journal_year                    2006
_chemical_formula_sum            'Cl2.18 Cu3 H6 O5.82 Zn'
_chemical_name_mineral           Kapellasite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.300
_cell_length_b                   6.300
_cell_length_c                   5.733
_cell_volume                     197.058
_[local]_cod_data_source_file    11446.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Cu3 Zn Cl2.18 O5.82 H6'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-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
Cu 0.50000 0.00000 0.50000 1.00000 0.01650
Zn 0.00000 0.00000 0.50000 1.00000 0.01760
Cl1 0.33333 0.66667 0.13730 1.00000 0.02510
Cl2 0.35440 0.17720 0.34540 0.03000 0.01610
O-H2 0.35440 0.17720 0.34540 0.97000 0.01610
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 0.01300 0.01530 0.02210 0.00760 0.00060 0.00120
Zn 0.01340 0.01340 0.02590 0.00670 0.00000 0.00000
Cl1 0.02760 0.02760 0.02000 0.01380 0.00000 0.00000
Cl2 0.01790 0.01550 0.01580 0.00900 -0.00120 0.00060
OH2 0.01790 0.01550 0.01580 0.00900 -0.00120 0.00060
_cod_database_code 9011830