#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005664.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_9005664
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TM9840f
 Locality: Lake Baikal, Siberia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              335
_journal_page_last               344
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
;Al6.291 B3 Ca0.187 Cr0.006 F0.054 Fe0.342 H0.442 K0.013 Mg2.214 Mn0.012
 Na0.594 O30.946 Si5.952 Ti0.144 V0.039 Zn0.006
;
_chemical_name_mineral           Oxy-dravite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.9303
_cell_length_b                   15.9303
_cell_length_c                   7.1951
_cell_volume                     1581.304
_exptl_crystal_density_diffrn    3.058
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
;Na.594 Ca.187 K.013 Al6.291 Mg2.214 Fe.342 Ti.144 V.039 Mn.012 Zn.006 Cr.006
 Si5.952 B3 O30.946 F.054 H.442
;
_cod_database_code               9005664
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
NaX 0.00000 0.00000 0.22666 0.59400
CaX 0.00000 0.00000 0.22666 0.18700
KX 0.00000 0.00000 0.22666 0.01300
AlY 0.12321 0.06160 0.63495 0.41700
MgY 0.12321 0.06160 0.63495 0.40800
Fe2+Y 0.12321 0.06160 0.63495 0.11400
Ti4+Y 0.12321 0.06160 0.63495 0.04800
V3+Y 0.12321 0.06160 0.63495 0.00500
Mn2+Y 0.12321 0.06160 0.63495 0.00400
ZnY 0.12321 0.06160 0.63495 0.00200
Cr3+Y 0.12321 0.06160 0.63495 0.00200
AlZ 0.29780 0.26144 0.61059 0.83200
MgZ 0.29780 0.26144 0.61059 0.16500
V3+Z 0.29780 0.26144 0.61059 0.00400
SiT 0.19170 0.18983 0.00000 0.99200
AlT 0.19170 0.18983 0.00000 0.00800
B 0.10982 0.21964 0.45361 1.00000
O1W 0.00000 0.00000 0.77225 0.50400
O-H1W 0.00000 0.00000 0.77225 0.44200
F1W 0.00000 0.00000 0.77225 0.05400
O2 0.06073 0.12146 0.48591 1.00000
O3V 0.26260 0.13130 0.51039 1.00000
O4 0.09314 0.18628 0.07129 1.00000
O5 0.18396 0.09198 0.09306 1.00000
O6 0.19489 0.18477 0.77720 1.00000
O7 0.28522 0.28486 0.07817 1.00000
O8 0.20929 0.27004 0.43956 1.00000