#------------------------------------------------------------------------------
#$Date: 2012-02-28 16:44:07 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009997.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_9009997
loop_
_publ_author_name
'Hibbs, D. E.'
'Leverett, P.'
'Williams, P. A.'
_publ_section_title
;
 Connellite from Bisbee, Arizona: A single-crystal X-ray study
 Locality: Bisbee, Arizona, USA
;
_journal_name_full               Axis
_journal_page_first              1
_journal_page_last               7
_journal_volume                  2
_journal_year                    2006
_chemical_formula_sum            'Cl0.827 Cu7.5 H27.75 N0.021 O28.487 S0.056'
_chemical_name_mineral           Connellite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.7866
_cell_length_b                   15.7866
_cell_length_c                   9.1015
_cell_volume                     1964.359
_exptl_crystal_density_diffrn    1.677
_[local]_cod_chemical_formula_sum_orig
'Cu7.5 Cl.827 O28.487 N.021 S.056 H27.75'
_cod_database_code               9009997
_amcsd_database_code             AMCSD#0013645
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-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
Cu(1) 0.50000 0.00000 0.00000 0.25000 0.01400
Cu(2) 0.20110 0.00000 0.00000 0.50000 0.01200
Cu(3) 0.33640 0.16820 0.75000 0.25000 0.01000
Cu(4) 0.35850 0.01650 0.25000 0.50000 0.01000
Cl(3) 0.00000 0.00000 0.00000 0.04300 0.01100
Cl(1) 0.27720 0.13860 0.25000 0.25000 0.01200
O-H1 0.45040 0.37070 0.09180 1.00000 0.01200
O-H2 0.07490 -0.07490 0.09890 0.50000 0.02000
O-H3 0.67440 0.74420 0.11020 1.00000 0.01100
O-H4 0.44240 0.55760 0.25000 0.25000 0.01400
OW 0.50700 0.25400 0.75000 0.04000 0.01700
Cl(4) 0.66667 0.33333 0.25000 0.03400 0.01500
N(1) 0.66667 0.33333 0.25000 0.02100 0.01500
O(1a) 0.62260 0.37740 0.25000 0.06300 0.01700
O(1b) 0.61500 0.38500 0.25000 0.08400 0.01700
S(1) 0.66667 0.33333 0.29990 0.02800 0.01400
O(1c) 0.66667 0.33333 0.46200 0.02800 0.01400