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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015450.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_9015450
loop_
_publ_author_name
'Brugger, J.'
'Elliott, P.'
'Meisser, N.'
'Ansermet, S.'
_publ_section_title
;
 Argandite, Mn7(VO4)2(OH)8, the V analogue of allactite from the metamorphosed
 Mn ores at Pipji, Turtmann Valley, Switzerland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1894
_journal_page_last               1900
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Pipji, Turtmann Valley, Switzerland'
_chemical_formula_sum            'As0.54 H8 Mn6.72 O16 V1.46'
_chemical_name_mineral           Argandite
_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                 95.559
_cell_angle_gamma                90
_cell_length_a                   5.5038
_cell_length_b                   12.2665
_cell_length_c                   10.1055
_cell_volume                     679.038
_database_code_amcsd             0018517
_exptl_crystal_density_diffrn    3.659
_[local]_cod_chemical_formula_sum_orig 'Mn6.72 (V1.46 As.54) O16 H8'
_cod_database_code               9015450
loop_
_space_group_symop_operation_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
Mn1 0.01170 0.00980 0.00980 -0.00100 0.00030 -0.00160
Mn2 0.01120 0.01190 0.01240 0.00190 -0.00190 -0.00080
Mn3 0.00720 0.00940 0.01160 -0.00020 -0.00030 0.00010
Mn4 0.01000 0.01040 0.01050 -0.00120 0.00060 0.00000
V 0.00740 0.00820 0.00780 0.00040 -0.00020 -0.00010
As 0.00740 0.00820 0.00780 0.00040 -0.00020 -0.00010
O2 0.01040 0.01430 0.01260 0.00040 -0.00140 -0.00020
O-h1 0.01390 0.01490 0.01260 0.00080 0.00080 -0.00050
O-h3 0.01280 0.01560 0.01830 -0.00070 0.00090 0.00050
O4 0.02320 0.01350 0.01560 -0.00160 -0.00210 -0.00460
O-h5 0.01230 0.01380 0.01920 -0.00110 0.00080 0.00040
O-h6 0.01390 0.01570 0.01580 0.00280 0.00180 -0.00170
O7 0.01620 0.01270 0.01650 0.00260 -0.00250 0.00290
O8 0.01350 0.02700 0.01420 0.00480 0.00160 0.00170
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
Mn1 0.00000 0.50000 0.50000 1.00000 0.01050
Mn2 0.23235 0.17921 0.79338 1.00000 0.01200
Mn3 0.74927 0.56820 0.99173 0.92000 0.00950
Mn4 0.24910 0.20769 0.50088 0.94000 0.01030
V 0.53430 0.42008 0.70834 0.73000 0.00790
As 0.53430 0.42008 0.70834 0.27000 0.00790
O2 0.56170 0.42947 0.88170 1.00000 0.01260
O-h1 0.05350 0.30600 0.88750 1.00000 0.01380
O-h3 0.07840 0.34490 0.40600 1.00000 0.01560
O4 0.41590 0.29650 0.66770 1.00000 0.01770
O-h5 0.07490 0.56120 0.88700 1.00000 0.01520
O-h6 0.54330 0.68240 0.87240 1.00000 0.01510
O7 0.34960 0.52030 0.63750 1.00000 0.01540
O8 0.82050 0.42730 0.66160 1.00000 0.01820
H1 0.01300 0.34700 0.80700 1.00000 0.05300
H3 0.19300 0.36100 0.34200 1.00000 0.05300
H5 0.05600 0.52700 0.80100 1.00000 0.05300
H6 0.64000 0.74600 0.86400 1.00000 0.05300