#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005663.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_9005663
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TM9840c
 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
'Al6.339 B3 Ca0.151 Cr0.003 F0.07 Fe0.348 H0.51 K0.01 Mg2.184 Mn0.012 Na0.605 O30.93 Si5.94 Ti0.129 V0.024 Zn0.021'
_chemical_name_mineral           Hydroxy-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                   15.9341
_cell_length_b                   15.9341
_cell_length_c                   7.1890
_cell_volume                     1580.717
_exptl_crystal_density_diffrn    3.055
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.605 Ca.151 K.01 Mg2.184 Al6.339 Fe.348 Ti.129 V.024 Zn.021 Mn.012 Cr.003 Si5.94 B3 O30.93 F.07 H.51'
_cod_database_code               9005663
_amcsd_database_code             AMCSD#0006996
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 0.22767 0.60500
CaX 0.00000 0.00000 0.22767 0.15100
KX 0.00000 0.00000 0.22767 0.01000
MgY 0.12347 0.06174 0.63424 0.41800
AlY 0.12347 0.06174 0.63424 0.40700
Fe2+Y 0.12347 0.06174 0.63424 0.11200
Ti4+Y 0.12347 0.06174 0.63424 0.04300
V3+Y 0.12347 0.06174 0.63424 0.00800
ZnY 0.12347 0.06174 0.63424 0.00700
Mn2+Y 0.12347 0.06174 0.63424 0.00400
Cr3+Y 0.12347 0.06174 0.63424 0.00100
AlZ 0.29782 0.26148 0.61075 0.84300
MgZ 0.29782 0.26148 0.61075 0.15500
Fe2+Z 0.29782 0.26148 0.61075 0.00200
SiT 0.19174 0.18985 0.00000 0.99000
AlT 0.19174 0.18985 0.00000 0.01000
B 0.10983 0.21966 0.45398 1.00000
O-H1W 0.00000 0.00000 0.77326 0.51000
O1W 0.00000 0.00000 0.77326 0.42000
F1W 0.00000 0.00000 0.77326 0.07000
O2 0.06082 0.12164 0.48612 1.00000
O3V 0.26311 0.13156 0.51025 1.00000
O4 0.09327 0.18654 0.07121 1.00000
O5 0.18405 0.09202 0.09253 1.00000
O6 0.19517 0.18510 0.77699 1.00000
O7 0.28522 0.28490 0.07853 1.00000
O8 0.20931 0.27006 0.44004 1.00000