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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/9/9007604.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_9007604
_chemical_name 'Paratacamite'
loop_
_publ_author_name
'Fleet M E'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 31
_journal_year 1975
_journal_page_first 183
_journal_page_last 187
_publ_section_title
;
 The crystal structure of paratacamite, Cu2(OH)3Cl
 Sample: Substructure, with disordered oxygens
;
_chemical_formula_sum 'Cu2 O3 Cl'
_cell_length_a 6.827
_cell_length_b 6.827
_cell_length_c 14.041
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 566.746
_symmetry_space_group_name_H-M 'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1   0.00000   0.00000   0.50000   1.00000
Cu2   0.50000   0.00000   0.00000   1.00000
O1   0.21000   0.79000   0.06500   0.76000
O2   0.19500   0.80500   0.04800   0.24000
Cl   0.00000   0.00000   0.19380   1.00000