#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005665.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_9005665
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TM9914b
 Locality: Lake Baikal, Siberia
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              335
_journal_page_last               344
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
'Al5.805 B3 Ca0.163 Cr0.003 F0.042 Fe1.404 H0.509 K0.005 Mg1.728 Mn0.003 Na0.731 O30.958 Si5.91 Ti0.09 V0.045 Zn0.009'
_chemical_name_mineral           Hydroxy-schorl
_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                   15.9821
_cell_length_b                   15.9821
_cell_length_c                   7.2215
_cell_volume                     1597.444
_exptl_crystal_density_diffrn    3.128
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.731 Ca.163 K.005 Fe1.404 Al5.805 Mg1.728 Ti.09 V.045 Zn.009 Cr.003 Mn.003 Si5.91 B3 O30.958 F.042 H.509'
_cod_database_code               9005665
_amcsd_database_code             AMCSD#0006998
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
NaX 0.00000 0.00000 0.23234 0.73100
CaX 0.00000 0.00000 0.23234 0.16300
KX 0.00000 0.00000 0.23234 0.00500
Fe2+Y 0.12401 0.06200 0.63406 0.28600
AlY 0.12401 0.06200 0.63406 0.27700
MgY 0.12401 0.06200 0.63406 0.24000
Fe3+Y 0.12401 0.06200 0.63406 0.14600
Ti4+Y 0.12401 0.06200 0.63406 0.03000
V3+Y 0.12401 0.06200 0.63406 0.01500
ZnY 0.12401 0.06200 0.63406 0.00300
Cr3+Y 0.12401 0.06200 0.63406 0.00100
Mn2+Y 0.12401 0.06200 0.63406 0.00100
AlZ 0.29844 0.26187 0.61212 0.81400
MgZ 0.29844 0.26187 0.61212 0.16800
Fe3+Z 0.29844 0.26187 0.61212 0.01800
SiT 0.19178 0.18992 0.00000 0.98500
AlT 0.19178 0.18992 0.00000 0.01500
B 0.11016 0.22032 0.45471 1.00000
O-H1W 0.00000 0.00000 0.77623 0.50900
O1W 0.00000 0.00000 0.77623 0.44900
F1W 0.00000 0.00000 0.77623 0.04200
O2 0.06099 0.12198 0.48286 1.00000
O3V 0.26648 0.13324 0.51198 1.00000
O4 0.09266 0.18532 0.06979 1.00000
O5 0.18376 0.09188 0.09075 1.00000
O6 0.19641 0.18664 0.77815 1.00000
O7 0.28456 0.28446 0.08000 1.00000
O8 0.20933 0.27003 0.44199 1.00000