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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003816.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_9003816
loop_
_publ_author_name
'Bartholomew, P. R.'
'Mancini, F.'
'Cahill, C. L.'
'Harlow, G. E.'
'Bernhardt, H. J.'
_publ_section_title
;Zoltaiite, a new barium-vanadium nesosubsilicate mineral from British
 Columbia: Description and crystal structure Sample: Wigwam Pb-Zn deposit,
 southeast of Revelstoke, British Columbia, Canada
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1655
_journal_page_last               1660
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
'Al0.018 Ba Cr0.336 Fe0.48 Mg0.03 O27 Si2 Ti1.31 V11.748'
_chemical_name_mineral           Zoltaiite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.601
_cell_length_b                   7.601
_cell_length_c                   9.219
_cell_volume                     461.271
_exptl_crystal_density_diffrn    4.796
_[local]_cod_chemical_formula_sum_orig
'Ba V11.748 Fe.48 Mg.03 Cr.336 Al.018 Ti1.31 Si2 O27'
_cod_database_code               9003816
_amcsd_database_code             AMCSD#0003939
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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
Ba 0.00980 0.00980 0.00840 0.00490 0.00000 0.00000
V3+1 0.00660 0.00550 0.00680 0.00260 0.00050 0.00030
Fe3+1 0.00660 0.00550 0.00680 0.00260 0.00050 0.00030
Fe2+1 0.00660 0.00550 0.00680 0.00260 0.00050 0.00030
Mg1 0.00660 0.00550 0.00680 0.00260 0.00050 0.00030
V3+2 0.00790 0.00640 0.00720 0.00340 0.00010 0.00020
Cr2 0.00790 0.00640 0.00720 0.00340 0.00010 0.00020
Al2 0.00790 0.00640 0.00720 0.00340 0.00010 0.00020
V4+3 0.00810 0.00810 0.00850 0.00400 0.00000 0.00000
Ti4+3 0.00810 0.00810 0.00850 0.00400 0.00000 0.00000
Si 0.00790 0.00790 0.00420 0.00390 0.00000 0.00000
O1 0.00740 0.00710 0.00870 0.00450 0.00080 -0.00100
O2 0.00970 0.00730 0.00840 0.00250 0.00020 0.00060
O3 0.00870 0.00870 0.00560 0.00430 0.00000 0.00000
O4 0.00870 0.00950 0.00630 0.00580 -0.00140 -0.00080
O5 0.00850 0.00830 0.00740 0.00420 -0.00060 -0.00370
O6 0.00470 0.00470 0.01050 0.00230 0.00000 0.00000
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
Ba 0.00000 0.00000 0.50000 1.00000 0.00930
V3+1 0.20700 0.95570 0.13770 0.91500 0.00650
Fe3+1 0.20700 0.95570 0.13770 0.06000 0.00650
Fe2+1 0.20700 0.95570 0.13770 0.02000 0.00650
Mg1 0.20700 0.95570 0.13770 0.00500 0.00650
V3+2 0.08690 0.45890 0.63550 0.92800 0.00720
Cr2 0.08690 0.45890 0.63550 0.05600 0.00720
Al2 0.08690 0.45890 0.63550 0.00300 0.00720
V4+3 0.33333 0.66667 0.35780 0.34500 0.00820
Ti4+3 0.33333 0.66667 0.35780 0.65500 0.00820
Si 0.33333 0.66667 0.94090 1.00000 0.00670
O1 0.17770 0.74550 0.99080 1.00000 0.00730
O2 0.29570 0.44740 0.50430 1.00000 0.00920
O3 0.66667 0.33333 0.24030 1.00000 0.00770
O4 0.03850 0.22550 0.75110 1.00000 0.00760
O5 0.09520 0.48390 0.25930 1.00000 0.00800
O6 0.00000 0.00000 0.00000 1.00000 0.00660