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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$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
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'
_[local]_cod_chemical_formula_sum_orig 'Cu5 (As1.8 P.2) O12 H4'
_chemical_name_mineral           Cornwallite
_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                     460.015
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_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
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