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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009450.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_9009450
_chemical_name 'Buttgenbachite'
loop_
_publ_author_name
'Fanfani L'
'Nunzi A'
'Zanazzi P F'
'Zanzari A R'
_journal_name_full "Mineralogical Magazine"
_journal_volume 39
_journal_year 1973
_journal_page_first 264
_journal_page_last 270
_publ_section_title
;
 The crystal structure of buttgenbachite
 Locality: Likasi, Congo
;
_chemical_formula_sum 'Cu18.3 Cl3.35 N1.3 O36.9 H9.06'
_cell_length_a 15.750
_cell_length_b 15.750
_cell_length_c 9.161
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1968.043
_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
Cu1   0.50000   0.00000   0.00000   1.00000   0.00912
Cu2   0.20120   0.00000   0.00000   1.00000   0.01102
Cu3   0.33520   0.16760   0.75000   1.00000   0.01039
Cu4   0.35890   0.01660   0.25000   1.00000   0.01229
Cu5   0.00000   0.00000   0.00000   0.30000   0.02989
Cl1   0.27640   0.13820   0.25000   1.00000   0.01444
Cl2   0.66667   0.33333   0.25000   0.35000   0.04673
N   0.66667   0.33333   0.05570   0.65000   0.05902
O-H1   0.45070   0.36970   0.08800   1.00000   0.01115
O-H2   0.07430  -0.07430   0.09610   1.00000   0.01532
O-H3   0.67440   0.74410   0.10940   1.00000   0.01456
O-H4   0.44540   0.55460   0.25000   1.00000   0.02381
Oa   0.71230   0.28770   0.07480   0.47000   0.03458
Ob   0.62270   0.37730   0.03350   0.18000   0.04496