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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013784.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_9013784
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal structure of burgessite, Co2(H2O)4[AsO3(OH)]2(H2O), and its
 relation to erythrite Locality: Keeley mine, South Lorrain Township,
 Timiskaming District, Ontario, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              165
_journal_page_last               172
_journal_paper_doi               10.3749/canmin.47.1.165
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'As Co H7 O6.5'
_chemical_name_mineral           Burgessite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.933
_cell_angle_gamma                90
_cell_length_a                   4.7058
_cell_length_b                   9.299
_cell_length_c                   12.738
_cell_volume                     550.644
_exptl_crystal_density_diffrn    2.954
_cod_original_formula_sum        'Co As O6.5 H7'
_cod_database_code               9013784
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Co 0.01380 0.01950 0.01830 0.00040 0.00430 -0.00190
As 0.01240 0.01500 0.01780 0.00070 0.00430 0.00080
O1 0.01700 0.02500 0.01500 0.00500 0.00400 -0.00600
O2 0.01600 0.01000 0.01700 0.00700 0.00200 -0.00600
O3 0.01200 0.02700 0.01700 0.00700 0.00300 -0.00600
OH4 0.04800 0.01500 0.03300 -0.00600 0.01100 -0.00500
O5 0.01700 0.02500 0.01600 0.00000 0.00700 -0.00400
O6 0.01800 0.02300 0.02700 -0.00600 0.00600 -0.00400
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
Co 0.44980 0.46010 0.37868 1.00000 0.01700
As 0.48370 0.18791 0.03248 1.00000 0.01480
O1 0.14800 0.63290 0.35890 1.00000 0.01900
O2 0.28120 0.40830 0.51680 1.00000 0.01400
O3 0.75900 0.29680 0.41950 1.00000 0.01900
O-H4 0.60000 0.36150 0.06760 1.00000 0.03100
O5 0.62700 0.53110 0.24880 1.00000 0.01900
O6 0.17000 0.33170 0.27670 1.00000 0.02300
Wat7 0.44400 0.05200 0.42780 0.50000 0.03100
H1 0.64000 0.47000 0.18600 1.00000 0.03000
H2 0.81800 0.57300 0.27100 1.00000 0.03000
H3 0.04000 0.27000 0.31200 1.00000 0.03000
H4 0.26000 0.27200 0.22800 1.00000 0.03000