#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005669.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_9005669
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
'Reznitskii, L.'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMpr79f
 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
'Al2.682 B3 Ca0.097 Cr3.9 F0.393 Fe0.042 H2.82 K0.014 Mg2.208 Na0.829 O30.607 Si5.982 Ti0.03 V0.147 Zn0.012'
_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                   16.0204
_cell_length_b                   16.0204
_cell_length_c                   7.2985
_cell_volume                     1622.224
_exptl_crystal_density_diffrn    3.270
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.829 Ca.097 K.014 Cr3.9 Mg2.208 V.147 Fe.042 Ti.03 Zn.012 Al2.682 Si5.982 B3 O30.607 F.393 H2.82'
_cod_database_code               9005669
_amcsd_database_code             AMCSD#0007002
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 0.22510 0.82900 0.01790
CaX 0.00000 0.00000 0.22510 0.09700 0.01790
KX 0.00000 0.00000 0.22510 0.01400 0.01790
CrY 0.12337 0.06168 0.63729 0.76600 0.00440
MgY 0.12337 0.06168 0.63729 0.15800 0.00440
V3+Y 0.12337 0.06168 0.63729 0.04900 0.00440
Fe2+Y 0.12337 0.06168 0.63729 0.01400 0.00440
Ti4+Y 0.12337 0.06168 0.63729 0.01000 0.00440
ZnY 0.12337 0.06168 0.63729 0.00400 0.00440
AlZ 0.29783 0.26189 0.60889 0.44400 0.00530
MgZ 0.29783 0.26189 0.60889 0.28900 0.00530
CrZ 0.29783 0.26189 0.60889 0.26700 0.00530
SiT 0.19032 0.18856 0.00000 0.99700 0.00430
AlT 0.19032 0.18856 0.00000 0.00300 0.00430
B 0.10995 0.21990 0.45420 1.00000 0.00490
O1W 0.00000 0.00000 0.76530 0.60700 0.00600
F1W 0.00000 0.00000 0.76530 0.39300 0.00600
O2 0.06030 0.12060 0.48820 1.00000 0.00640
O3V 0.25690 0.12845 0.50980 1.00000 0.00920
O4 0.09258 0.18516 0.07170 1.00000 0.00920
O5 0.18270 0.09135 0.09160 1.00000 0.00860
O6 0.19182 0.18237 0.77960 1.00000 0.00680
O7 0.28347 0.28306 0.07370 1.00000 0.00860
O8 0.20776 0.26828 0.43830 1.00000 0.00980
H3V 0.24800 0.12400 0.38200 0.94000 0.07000