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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/9/9009405.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_9009405
_chemical_name 'Cornwallite'
loop_
_publ_author_name
'Arlt T'
'Armbruster T'
_journal_name_full "Neues Jahrbuch fur Mineralogie, Monatshefte"
_journal_volume 1999
_journal_year 1999
_journal_page_first 468
_journal_page_last 480
_publ_section_title
;
 Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4:
 A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachit
 Locality: Clara mine, Oberwolfach, Black Forest, Germany
 Note: Biso for O2 and O4 switched to match calculated values
;
_chemical_formula_sum 'Cu5 (As1.8 P.2) O12 H4'
_cell_length_a 4.600
_cell_length_b 5.757
_cell_length_c 17.380
_cell_angle_alpha 90
_cell_angle_beta 91.87
_cell_angle_gamma 90
_cell_volume 460.015
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-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   0.00000   0.00000   0.00000   1.00000   0.01418
Cu2   0.95409   0.01993   0.41501   1.00000   0.01267
Cu3   0.00471   0.18503   0.24666   1.00000   0.01165
As   0.47804   0.41593   0.36777   0.90000   0.00912
P   0.47804   0.41593   0.36777   0.10000   0.00912
O1   0.28430   0.33720   0.44360   1.00000   0.01406
O2   0.68810   0.18690   0.34850   1.00000   0.01469
O3   0.24760   0.43440   0.28990   1.00000   0.01153
O4   0.66920   0.65660   0.37910   1.00000   0.02280
O5   0.82920   0.32000   0.01270   1.00000   0.01317
O6   0.15510   0.93670   0.31670   1.00000   0.01001
H5   0.63700   0.29700   0.01500   1.00000   0.05003
H6   0.34900   0.92400   0.32300   1.00000   0.05003