#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9005667
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
loop_
_publ_author_name
'Bosi F'
'Lucchesi S'
'Reznitskii L'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMt6b
 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
'Al2.364 B3 Ca0.068 Cr4.029 F0.332 Fe0.036 H2.982 K0.017 Mg2.322 Na0.892 O30.668 Si5.976 Ti0.03 V0.243'
_[local]_cod_chemical_formula_sum_orig
'Na.892 Ca.068 K.017 Cr4.029 Mg2.322 V.243 Fe.036 Ti.03 Al2.364 Si5.976 B3 O30.668 F.332 H2.982'
_chemical_name_mineral           Chromdravite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.0377
_cell_length_b                   16.0377
_cell_length_c                   7.3157
_cell_volume                     1629.561
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 0.22540 0.89200 0.01830
CaX 0.00000 0.00000 0.22540 0.06800 0.01830
KX 0.00000 0.00000 0.22540 0.01700 0.01830
CrY 0.12339 0.06169 0.63757 0.74300 0.00450
MgY 0.12339 0.06169 0.63757 0.15400 0.00450
V3+Y 0.12339 0.06169 0.63757 0.08100 0.00450
Fe2+Y 0.12339 0.06169 0.63757 0.01200 0.00450
Ti4+Y 0.12339 0.06169 0.63757 0.01000 0.00450
AlZ 0.29781 0.26188 0.60891 0.39000 0.00520
MgZ 0.29781 0.26188 0.60891 0.31000 0.00520
CrZ 0.29781 0.26188 0.60891 0.30000 0.00520
SiT 0.19013 0.18840 0.00000 0.99600 0.00460
AlT 0.19013 0.18840 0.00000 0.00400 0.00460
B 0.10992 0.21984 0.45410 1.00000 0.00480
O1W 0.00000 0.00000 0.76510 0.66800 0.00670
F1W 0.00000 0.00000 0.76510 0.33200 0.00670
O2 0.06024 0.12048 0.48930 1.00000 0.00640
O3V 0.25650 0.12825 0.51020 1.00000 0.00970
O4 0.09262 0.18524 0.07200 1.00000 0.01000
O5 0.18260 0.09130 0.09130 1.00000 0.00890
O6 0.19144 0.18221 0.78030 1.00000 0.00740
O7 0.28310 0.28278 0.07340 1.00000 0.00910
O8 0.20752 0.26819 0.43820 1.00000 0.01040
H3V 0.23700 0.11850 0.36000 0.99400 0.14000