#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009997
_chemical_name 'Connellite'
loop_
_publ_author_name
'Hibbs D E'
'Leverett P'
'Williams P A'
_journal_name_full "Axis"
_journal_volume 2
_journal_year 2006
_journal_page_first 1
_journal_page_last 7
_publ_section_title
;
 Connellite from Bisbee, Arizona: A single-crystal X-ray study
 Locality: Bisbee, Arizona, USA
;
_chemical_formula_sum 'Cu7.5 Cl.827 O28.487 N.021 S.056 H21.78'
_cell_length_a 15.7866
_cell_length_b 15.7866
_cell_length_c 9.1015
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1964.359
_symmetry_space_group_name_H-M 'P 63/m m c'
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_Uiso_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