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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009365.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_9009365
loop_
_publ_author_name
'Pertlik, F.'
'Dunn, P. J.'
_publ_section_title
;
 Crystal structure of alvanite, (Zn,Ni)Al4(VO3)2(OH)12*2H2O, the
 first example of an unbranched zweier-single chain vanadate in nature
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              385
_journal_page_last               392
_journal_volume                  1990
_journal_year                    1990
_chemical_formula_sum            'Al4 H16 O20 V2 Zn'
_chemical_name_mineral           Alvanite
_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                 92.11
_cell_angle_gamma                90
_cell_length_a                   17.808
_cell_length_b                   5.132
_cell_length_c                   8.881
_cell_volume                     811.090
_exptl_crystal_density_diffrn    2.503
_[local]_cod_chemical_formula_sum_orig 'Zn Al4 V2 O20 H16'
_cod_database_code               9009365
_amcsd_database_code             AMCSD#0011931
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
Zn 0.03020 0.01070 0.01530 -0.00180 0.00130 -0.00130
All 0.01720 0.00630 0.01200 -0.00050 0.00100 -0.00210
Al2 0.01930 0.00650 0.01300 0.00370 0.00160 -0.00140
V 0.01830 0.01410 0.02420 -0.00060 0.00020 0.00090
O1 0.02240 0.01900 0.02660 -0.00060 -0.00150 0.00400
O2 0.01880 0.02190 0.02650 0.00320 -0.00060 -0.00410
O3 0.02450 0.03960 0.03440 0.00040 0.00560 0.00360
Ohl 0.01000 0.00670 0.01710 -0.00530 -0.00060 0.00120
Oh2 0.00920 0.00460 0.02140 0.00660 -0.00100 0.00100
Oh3 0.01560 0.00930 0.00880 0.00710 0.00560 0.00030
Oh4 0.01840 0.01760 0.01360 -0.00170 0.00160 0.00180
Oh5 0.02120 0.00410 0.01380 -0.00540 -0.00760 0.00470
Oh6 0.02600 0.01290 0.01370 -0.00120 0.01280 0.00180
Oh7 0.06060 0.06550 0.04430 0.00600 -0.00550 0.00680
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 0.00000 0.50000 0.50000 ?
All 0.99820 0.99860 0.32630 ?
Al2 0.00190 0.50090 0.83980 ?
V 0.24280 0.11590 0.13630 ?
O1 0.29130 0.84060 0.22640 ?
O2 0.17030 0.00810 0.03400 ?
O3 0.29970 0.26340 0.02640 ?
O-hl 0.05740 0.31780 0.68240 ?
O-h2 0.44730 0.36020 0.99790 ?
O-h3 0.94630 0.68260 0.67750 ?
O-h4 0.05760 0.38920 0.00560 ?
O-h5 0.05760 0.80460 0.81200 ?
O-h6 0.94710 0.19830 0.80010 ?
O-h7 0.20920 0.21990 0.69950 ?
Hl 0.10500 0.31100 0.68900 0.02000
H2 0.40800 0.36200 0.99700 0.02000
H3 0.10100 0.31100 0.32800 0.02000
H4 0.08700 0.39100 0.00500 0.02000
H5 0.08800 0.87500 0.85300 0.02000
H6 0.08000 0.84100 0.16200 0.02000
Hwl 0.77200 0.81900 0.23100 0.02000
Hw2 0.78600 0.78600 0.36700 0.02000