#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005661.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_9005661
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TMl3l
 Locality: Cruziero, Minas Gerais, Brazil
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              335
_journal_page_last               344
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
'Al6.39 B3 F0.207 Fe1.665 K0.006 Li0.006 Mg0.906 Mn0.024 Na0.727 O30.793 Si5.94 Ti0.048 Zn0.018'
_chemical_name_mineral           Oxy-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                   15.9669
_cell_length_b                   15.9669
_cell_length_c                   7.1745
_cell_volume                     1584.030
_exptl_crystal_density_diffrn    3.161
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.727 K.006 Al6.39 Fe1.665 Mg.906 Ti.048 Mn.024 Zn.018 Li.006 Si5.94 B3 O30.793 F.207'
_cod_database_code               9005661
_amcsd_database_code             AMCSD#0006994
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 0.22897 0.72700
KX 0.00000 0.00000 0.22897 0.00600
AlY 0.12422 0.06211 0.63022 0.31600
Fe3+Y 0.12422 0.06211 0.63022 0.24700
Fe2+Y 0.12422 0.06211 0.63022 0.24200
MgY 0.12422 0.06211 0.63022 0.16200
Ti4+Y 0.12422 0.06211 0.63022 0.01600
Mn2+Y 0.12422 0.06211 0.63022 0.00800
ZnY 0.12422 0.06211 0.63022 0.00600
LiY 0.12422 0.06211 0.63022 0.00200
AlZ 0.29831 0.26168 0.61102 0.89700
MgZ 0.29831 0.26168 0.61102 0.07000
Fe2+Z 0.29831 0.26168 0.61102 0.03300
SiT 0.19182 0.18987 0.00000 0.99000
AlT 0.19182 0.18987 0.00000 0.01000
B 0.11007 0.22014 0.45534 1.00000
O1W 0.00000 0.00000 0.77774 0.79300
F1W 0.00000 0.00000 0.77774 0.20700
O2 0.06133 0.12266 0.48563 1.00000
O3V 0.26698 0.13349 0.51063 1.00000
O4 0.09320 0.18640 0.06915 1.00000
O5 0.18598 0.09299 0.09163 1.00000
O6 0.19714 0.18675 0.77649 1.00000
O7 0.28507 0.28537 0.07928 1.00000
O8 0.20970 0.27053 0.44096 1.00000