#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005670.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_9005670
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
'Reznitskii, L.'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TM1p43e
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              345
_journal_page_last               352
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
;Al3.354 B3 Ca0.028 Cr3.15 F0.259 Fe0.036 H3.034 K0.022 Mg2.169 Na0.888
 O30.741 Si5.988 Ti0.003 V0.279 Zn0.015
;
_chemical_name_mineral           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                   15.9911
_cell_length_b                   15.9911
_cell_length_c                   7.2764
_cell_volume                     1611.402
_exptl_crystal_density_diffrn    3.237
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
;Na.888 Ca.028 K.022 Cr3.15 Mg2.169 Al3.354 V.279 Zn.015 Ti.003 Fe.036 Si5.988
 B3 O30.741 F.259 H3.034
;
_cod_database_code               9005670
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
_atom_site_U_iso_or_equiv
NaX 0.00000 0.00000 0.22450 0.88800 0.01800
CaX 0.00000 0.00000 0.22450 0.02800 0.01800
KX 0.00000 0.00000 0.22450 0.02200 0.01800
CrY 0.12349 0.06174 0.63680 0.72600 0.00450
MgY 0.12349 0.06174 0.63680 0.21700 0.00450
AlY 0.12349 0.06174 0.63680 0.03200 0.00450
V3+Y 0.12349 0.06174 0.63680 0.01900 0.00450
ZnY 0.12349 0.06174 0.63680 0.00500 0.00450
Ti4+Y 0.12349 0.06174 0.63680 0.00100 0.00450
AlZ 0.29794 0.26194 0.60929 0.54100 0.00540
MgZ 0.29794 0.26194 0.60929 0.25300 0.00540
CrZ 0.29794 0.26194 0.60929 0.16200 0.00540
V3+Z 0.29794 0.26194 0.60929 0.03700 0.00540
Fe2+Z 0.29794 0.26194 0.60929 0.00600 0.00540
SiT 0.19050 0.18872 0.00000 0.99800 0.00440
AlT 0.19050 0.18872 0.00000 0.00200 0.00440
B 0.11011 0.22022 0.45410 1.00000 0.00470
O1W 0.00000 0.00000 0.76530 0.70700 0.00640
F1W 0.00000 0.00000 0.76530 0.25900 0.00640
O-H1W 0.00000 0.00000 0.76530 0.03400 0.00640
O2 0.06044 0.12088 0.48830 1.00000 0.00670
O3V 0.25770 0.12885 0.50990 1.00000 0.01000
O4 0.09270 0.18540 0.07160 1.00000 0.00980
O5 0.18320 0.09160 0.09160 1.00000 0.00870
O6 0.19234 0.18293 0.77910 1.00000 0.00700
O7 0.28368 0.28345 0.07440 1.00000 0.00890
O8 0.20809 0.26881 0.43840 1.00000 0.01010
H3V 0.25200 0.12600 0.38000 1.00000 0.15000