#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005662.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_9005662
loop_
_publ_author_name
'Bosi, F.'
'Lucchesi, S.'
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TMl4aa
 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
'Al6.429 B3 F0.157 Fe1.617 H0.14 K0.009 Li0.012 Mg0.879 Mn0.027 Na0.712 O30.843 Si5.964 Ti0.051 Zn0.024'
_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                   15.9664
_cell_length_b                   15.9664
_cell_length_c                   7.1758
_cell_volume                     1584.218
_exptl_crystal_density_diffrn    3.157
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6664'
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.712 K.009 Al6.429 Fe1.617 Mg.879 Ti.051 Mn.027 Zn.024 Li.012 Si5.964 B3 O30.843 F.157 H.14'
_cod_database_code               9005662
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 0.22844 0.71200
KX 0.00000 0.00000 0.22844 0.00900
AlY 0.12399 0.06199 0.63070 0.37900
Fe2+Y 0.12399 0.06199 0.63070 0.36500
MgY 0.12399 0.06199 0.63070 0.11500
Fe3+Y 0.12399 0.06199 0.63070 0.10400
Ti4+Y 0.12399 0.06199 0.63070 0.01700
Mn2+Y 0.12399 0.06199 0.63070 0.00900
ZnY 0.12399 0.06199 0.63070 0.00800
LiY 0.12399 0.06199 0.63070 0.00400
AlZ 0.29828 0.26164 0.61100 0.87600
MgZ 0.29828 0.26164 0.61100 0.08900
Fe3+Z 0.29828 0.26164 0.61100 0.03500
SiT 0.19182 0.18989 0.00000 0.99400
AlT 0.19182 0.18989 0.00000 0.00600
B 0.11022 0.22044 0.45478 1.00000
O1W 0.00000 0.00000 0.77812 0.70300
F1W 0.00000 0.00000 0.77812 0.15700
O-H1W 0.00000 0.00000 0.77812 0.14000
O2 0.06138 0.12276 0.48610 1.00000
O3V 0.26658 0.13329 0.51046 1.00000
O4 0.09323 0.18646 0.06933 1.00000
O5 0.18610 0.09305 0.09110 1.00000
O6 0.19691 0.18673 0.77645 1.00000
O7 0.28504 0.28535 0.07914 1.00000
O8 0.20966 0.27054 0.44110 1.00000