#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009363.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_9009363
loop_
_publ_author_name
'Wildner, M.'
_publ_section_title
;
 Crystal structure refinements of synthetic cobaltomenite (CoSeO3*2H2O)
 and ahlfeldite (NiSeO3*2H2O)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              353
_journal_page_last               362
_journal_volume                  1990
_journal_year                    1990
_chemical_formula_sum            'Co H4 O5 Se'
_chemical_name_mineral           Cobaltomenite
_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                 98.87
_cell_angle_gamma                90
_cell_length_a                   6.496
_cell_length_b                   8.809
_cell_length_c                   7.619
_cell_volume                     430.770
_exptl_crystal_density_diffrn    3.422
_[local]_cod_chemical_formula_sum_orig 'Co Se O5 H4'
_cod_database_code               9009363
_amcsd_database_code             AMCSD#0011929
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 0.01490 0.01370 0.01860 -0.00010 0.00260 -0.00080
Se 0.01400 0.01420 0.01580 0.00000 0.00200 -0.00050
O1 0.02090 0.01720 0.02000 -0.00130 0.00300 0.00500
O2 0.01170 0.01800 0.02620 -0.00150 0.00040 -0.00520
O3 0.01550 0.02510 0.02170 -0.00190 0.00610 -0.00400
Ow1 0.02260 0.02380 0.02050 0.00150 0.00100 -0.00030
Ow2 0.02380 0.01860 0.03100 -0.00020 0.00160 -0.00020
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co 0.34882 0.63789 0.51736 0.01570
Se 0.60353 0.15328 0.83756 0.01470
O1 0.67520 0.32580 0.76570 0.01940
O2 0.67290 0.59310 0.53270 0.01890
O3 0.46070 0.20080 0.99700 0.02040
Ow1 0.38390 0.56370 0.79510 0.02250
Ow2 0.41850 0.85970 0.57840 0.02470
H11 0.48600 0.49700 0.81200 0.03780
H12 0.44300 0.64000 0.87700 0.03480
H21 0.34800 0.91000 0.60100 0.02720
H22 0.55100 0.87100 0.63200 0.05830