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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001490.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_9001490
loop_
_publ_author_name
'Robinson, P. D.'
'Sen Gupta, P. K.'
'Swihart, G. H.'
'Houk, L.'
_publ_section_title
;
 Crystal structure, H positions, and the Se lone pair of synthetic chalcomenite,
 Cu(H2O)2[SeO3]
;
_journal_name_full               'American Mineralogist'
_journal_page_first              834
_journal_page_last               838
_journal_volume                  77
_journal_year                    1992
_chemical_formula_sum            'Cu H8 O5 Se'
_chemical_name_mineral           Chalcomenite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.674
_cell_length_b                   9.161
_cell_length_c                   7.398
_cell_volume                     452.318
_exptl_crystal_density_diffrn    3.386
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1527'
_[local]_cod_chemical_formula_sum_orig 'Se Cu O5 H8'
_cod_database_code               9001490
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se 0.73173 0.89063 0.45720 0.01001
Cu 0.02820 0.85137 0.78600 0.01507
O1 0.97350 0.88820 0.52790 0.01646
O2 0.74880 0.78040 0.27180 0.01773
O3 0.72940 0.05860 0.35800 0.01773
Wat4 0.05780 0.78720 0.04400 0.02153
Wat5 0.20900 0.05970 0.81060 0.02660
H1 0.92860 0.78250 0.09380 0.02571
H2 0.09640 0.70090 0.02690 0.02571
H3 0.25020 0.10020 0.67350 0.03179
H4 0.32680 0.05190 0.90960 0.03179