#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009421.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_9009421
loop_
_publ_author_name
'Hibbs, D. E.'
'Leverett, P.'
'Williams, P. A.'
_publ_section_title
;
 Buttgenbachite from Bisbee, Arizona, USA: A single-crystal X-ray study
 Locality: Bisbee, Arizona, USA
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              225
_journal_page_last               240
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'Cl4 Cu18 H57 N0.5 O37.2'
_chemical_name_mineral           Buttgenbachite
_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                   15.739
_cell_length_b                   15.739
_cell_length_c                   9.127
_cell_volume                     1958.001
_exptl_crystal_density_diffrn    3.299
_[local]_cod_chemical_formula_sum_orig 'Cu18 Cl4 O37.2 N.5 H57'
_cod_database_code               9009421
_amcsd_database_code             AMCSD#0012004
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_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 0.01000 0.01400 0.01200 0.00700 -0.00100 -0.00200
Cu2 0.01200 0.01000 0.01100 0.00500 0.00100 0.00200
Cu3 0.01300 0.00900 0.00900 0.00700 0.00000 0.00000
Cu4 0.00800 0.01100 0.00800 0.00200 0.00000 0.00000
Cl1 0.01600 0.01100 0.01600 0.00800 0.00000 0.00000
Cl3 0.01300 0.01300 0.01900 0.00600 0.00000 0.00000
OH1 0.01500 0.01100 0.00900 0.00600 0.00300 0.00100
OH2 0.01400 0.01400 0.02300 -0.00200 0.00500 -0.00500
OH3 0.01400 0.01200 0.01100 0.00800 0.00100 0.00100
OH4 0.02100 0.02100 0.00000 0.02100 0.00000 0.00000
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 0.50000 0.00000 0.00000 1.00000 0.01100
Cu2 0.20140 0.00000 0.00000 1.00000 0.01100
Cu3 0.33570 0.16785 0.75000 1.00000 0.01000
Cu4 0.35860 0.01650 0.25000 1.00000 0.01000
Cl1 0.27680 0.13840 0.25000 1.00000 0.01400
Cl3 0.00000 0.00000 0.00000 0.50000 0.01500
O-H1 0.45010 0.36990 0.09120 1.00000 0.01200
O-H2 0.07530 -0.07530 0.09910 1.00000 0.02100
O-H3 0.67370 0.74410 0.10970 1.00000 0.01200
O-H4 0.44230 0.55770 0.25000 1.00000 0.00900
N1 0.66667 0.33333 0.25000 0.50000 0.01300
Cl2 0.66667 0.33333 0.25000 0.50000 0.01300
O1 0.62160 0.37840 0.25000 1.00000 0.01100
Wat 0.51000 0.25520 0.80700 0.10000 0.01100