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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005666.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_9005666
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
'Reznitskii, L.'
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMt3b
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              345
_journal_page_last               352
_journal_paper_doi               10.1127/0935-1221/2004/0016-0345
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
;Al2.1 B3 Ca0.073 Cr4.347 F0.381 Fe0.051 H3.009 K0.017 Mg2.244 Na0.88 O30.618
 Si5.886 Ti0.003 V0.354 Zn0.021
;
_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                   16.0539
_cell_length_b                   16.0539
_cell_length_c                   7.3247
_cell_volume                     1634.864
_exptl_crystal_density_diffrn    3.295
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Na.88 Ca.073 K.017 Cr4.347 Mg2.244 V.354 Fe.051 Zn.021 Ti.003 Al2.1 Si5.886
 B3 O30.618 F.381 H3.009
;
_cod_database_code               9005666
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 0.22550 0.88000 0.01710
CaX 0.00000 0.00000 0.22550 0.07300 0.01710
KX 0.00000 0.00000 0.22550 0.01700 0.01710
CrY 0.12335 0.06168 0.63774 0.71100 0.00408
MgY 0.12335 0.06168 0.63774 0.14600 0.00408
V3+Y 0.12335 0.06168 0.63774 0.11800 0.00408
Fe2+Y 0.12335 0.06168 0.63774 0.01700 0.00408
ZnY 0.12335 0.06168 0.63774 0.00700 0.00408
Ti4+Y 0.12335 0.06168 0.63774 0.00100 0.00408
CrZ 0.29779 0.26179 0.60896 0.36900 0.00450
AlZ 0.29779 0.26179 0.60896 0.33100 0.00450
MgZ 0.29779 0.26179 0.60896 0.30100 0.00450
SiT 0.19001 0.18832 0.00000 0.98100 0.00410
AlT 0.19001 0.18832 0.00000 0.01900 0.00410
B 0.10977 0.21954 0.45430 1.00000 0.00450
O1W 0.00000 0.00000 0.76520 0.60900 0.00540
F1W 0.00000 0.00000 0.76520 0.38100 0.00540
O-H1W 0.00000 0.00000 0.76520 0.00900 0.00540
O2 0.06021 0.12042 0.48910 1.00000 0.00590
O3V 0.25640 0.12820 0.50980 1.00000 0.00880
O4 0.09250 0.18500 0.07170 1.00000 0.00900
O5 0.18240 0.09120 0.09130 1.00000 0.00860
O6 0.19138 0.18214 0.78020 1.00000 0.00630
O7 0.28320 0.28263 0.07370 1.00000 0.00810
O8 0.20739 0.26778 0.43770 1.00000 0.00930
H3V 0.25900 0.12950 0.39000 1.00000 0.14000