#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009405.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_9009405
loop_
_publ_author_name
'Arlt, T.'
'Armbruster, T.'
_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
 pseudomalachite Locality: Clara mine, Oberwolfach, Black Forest, Germany
 Note: Biso for O2 and O4 switched to match calculated values
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              468
_journal_page_last               480
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'As1.8 Cu5 H4 O12 P0.2'
_chemical_name_mineral           Cornwallite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.87
_cell_angle_gamma                90
_cell_length_a                   4.600
_cell_length_b                   5.757
_cell_length_c                   17.380
_cell_volume                     460.016
_exptl_crystal_density_diffrn    4.727
_[local]_cod_chemical_formula_sum_orig 'Cu5 (As1.8 P.2) O12 H4'
_cod_original_cell_volume        460.015
_cod_database_code               9009405
_amcsd_database_code             AMCSD#0011985
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_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 0.01340 0.01230 0.01710 0.00100 0.00360 0.00290
Cu2 0.01380 0.01490 0.00920 0.00490 -0.00140 0.00070
Cu3 0.01400 0.00710 0.01340 -0.00160 -0.00640 0.00150
As 0.00750 0.01020 0.00960 0.00030 -0.00170 -0.00040
P 0.00750 0.01020 0.00960 0.00030 -0.00170 -0.00040
O1 0.01300 0.01500 0.01500 -0.00100 0.00600 0.00000
O2 0.01500 0.01600 0.01400 0.00700 0.00200 -0.00100
O3 0.01300 0.00500 0.01600 -0.00100 -0.00700 -0.00100
O4 0.02100 0.01700 0.03000 -0.00800 -0.00200 0.00000
O5 0.01000 0.01300 0.01600 -0.00200 0.00100 0.00000
O6 0.01000 0.00800 0.01100 0.00200 -0.00400 0.00100
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 0.00000 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