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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004824.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_9004824
loop_
_publ_author_name
'Brugger, J.'
'Berlepsch, P.'
'Meisser, N.'
'Armbruster, T.'
_publ_section_title
;Ansermetite, MnV2O6.4H2O, a new mineral species with V5+ in five-fold
 coordination from Val Ferrera, Eastern Swiss Alps Locality: Val Ferrera,
 Eastern Swiss Alps
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1423
_journal_page_last               1431
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'H8 Mn O10 V1.95'
_chemical_name_mineral           Ansermetite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.572
_cell_angle_gamma                90
_cell_length_a                   13.171
_cell_length_b                   10.128
_cell_length_c                   6.983
_cell_volume                     866.258
_exptl_crystal_density_diffrn    2.472
_[local]_cod_chemical_formula_sum_orig 'Mn V1.95 O10 H8'
_cod_database_code               9004824
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Mn 0.01880 0.02000 0.01880 0.00210 0.00830 -0.00100
V 0.01470 0.01660 0.01250 0.00140 0.00670 -0.00120
O1 0.02800 0.02800 0.02200 -0.00900 0.01100 -0.00400
O2 0.02900 0.02400 0.02400 0.00500 0.01400 0.00200
O3 0.02500 0.03500 0.04200 -0.00400 0.01000 -0.00700
O4 0.01700 0.04000 0.02000 0.00200 0.01200 0.00300
O5 0.04500 0.03500 0.04200 -0.00400 0.02200 -0.00800
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
Mn 0.25000 0.25000 0.00000 1.00000 0.01880
V 0.10541 0.47440 0.19330 0.97500 0.01420
O1 0.20470 0.57950 0.30040 1.00000 0.02540
O2 0.16010 0.33040 0.17820 1.00000 0.02410
O3 0.38850 0.35890 0.21650 1.00000 0.03480
O4 0.94010 0.46120 0.07880 1.00000 0.02400
O5 0.39340 0.62460 0.10730 1.00000 0.03930
H3A 0.39200 0.44500 0.22800 1.00000 0.05000
H3B 0.42600 0.29600 0.23400 1.00000 0.05000
H5A 0.45600 0.64400 0.12700 1.00000 0.05000
H5B 0.34800 0.64700 0.16700 1.00000 0.05000
_journal_paper_doi 10.2113/gscanmin.41.6.1423