#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005668.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_9005668
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
'Reznitskii, L.'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMt3c
 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
;Al2.856 B3 Ca0.043 Cr3.372 F0.361 Fe0.027 H2.937 K0.027 Mg2.085 Na0.842
 O30.639 Si5.868 Ti0.003 V0.783 Zn0.009
;
_chemical_name_mineral           Chromdravite
_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                   16.0299
_cell_length_b                   16.0299
_cell_length_c                   7.3056
_cell_volume                     1625.729
_exptl_crystal_density_diffrn    3.262
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
;Na.842 Ca.043 K.027 Cr3.372 V.783 Mg2.085 Al2.856 Fe.027 Zn.009 Ti.003
 Si5.868 B3 O30.639 F.361 H2.937
;
_cod_database_code               9005668
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 0.22370 0.84200 0.01860
CaX 0.00000 0.00000 0.22370 0.04300 0.01860
KX 0.00000 0.00000 0.22370 0.02700 0.01860
CrY 0.12337 0.06168 0.63710 0.58000 0.00450
V3+Y 0.12337 0.06168 0.63710 0.26100 0.00450
MgY 0.12337 0.06168 0.63710 0.12100 0.00450
AlY 0.12337 0.06168 0.63710 0.02800 0.00450
Fe2+Y 0.12337 0.06168 0.63710 0.00700 0.00450
ZnY 0.12337 0.06168 0.63710 0.00300 0.00450
Ti4+Y 0.12337 0.06168 0.63710 0.00100 0.00450
AlZ 0.29791 0.26194 0.60892 0.44000 0.00550
MgZ 0.29791 0.26194 0.60892 0.28700 0.00550
CrZ 0.29791 0.26194 0.60892 0.27200 0.00550
Fe2+Z 0.29791 0.26194 0.60892 0.00100 0.00550
SiT 0.19027 0.18858 0.00000 0.97800 0.00400
AlT 0.19027 0.18858 0.00000 0.02200 0.00400
B 0.11000 0.22000 0.45430 1.00000 0.00540
O1W 0.00000 0.00000 0.76540 0.63900 0.00620
F1W 0.00000 0.00000 0.76540 0.36100 0.00620
O2 0.06041 0.12082 0.48870 1.00000 0.00680
O-H3V 0.25700 0.12850 0.50970 0.97900 0.01000
O3V 0.25700 0.12850 0.50970 0.02100 0.01000
O4 0.09276 0.18552 0.07180 1.00000 0.00980
O5 0.18290 0.09145 0.09180 1.00000 0.00880
O6 0.19186 0.18238 0.77930 1.00000 0.00730
O7 0.28339 0.28328 0.07370 1.00000 0.00870
O8 0.20787 0.26860 0.43800 1.00000 0.01030