#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012669.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_9012669
loop_
_publ_author_name
'Rozhdestvenskaya, I. V.'
'Bronzova, Y. M.'
'Frank-Kamenetskaya O V'
'Zolotarev, A. A.'
'Kuznetsova, L. G.'
'Bannova, I. I.'
_publ_section_title
;
 Refinement of the crystal structure of calcium-lithium-aluminum tourmaline
 from the pegmatite vein in the Sangilen Upland (Tuva Republic)
 Locality: Sangilen Upland, Tuva Republic
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              223
_journal_page_last               227
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum
'Al7.08 B3 Ca0.62 F0.84 Fe0.66 H2.28 Li0.99 Mg0.24 Na0.32 O30.15 Si6 Ti0.03'
_chemical_name_mineral           Liddicoatite
_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                   15.894
_cell_length_b                   15.894
_cell_length_c                   7.115
_cell_volume                     1556.582
_[local]_cod_data_source_file    12704.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca.62 Na.32 Al7.08 Li.99 Fe.66 Mg.24 Ti.03 Si6 B3 F.84 O30.15 H2.28'
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
CaX 0.00000 0.00000 0.22890 0.62000 0.01300
NaX 0.00000 0.00000 0.22890 0.32000 0.01300
AlY 0.12379 0.06190 0.63190 0.36000 0.00440
LiY 0.12379 0.06190 0.63190 0.33000 0.00440
FeY 0.12379 0.06190 0.63190 0.22000 0.00440
MgY 0.12379 0.06190 0.63190 0.08000 0.00440
TiY 0.12379 0.06190 0.63190 0.01000 0.00440
AlZ 0.29735 0.26050 0.61130 1.00000 0.00520
Si 0.19223 0.19026 0.00000 1.00000 0.00440
B 0.10940 0.21880 0.45330 1.00000 0.00580
FO1 0.00000 0.00000 0.78610 0.84000 0.03300
O-hO11 0.03290 0.01650 0.79700 0.05000 0.01000
O2 0.06000 0.12000 0.47840 1.00000 0.01510
OO3 0.27020 0.13510 0.50970 0.24000 0.00840
O-hO3 0.27020 0.13510 0.50970 0.76000 0.00840
O4 0.09210 0.18420 0.07270 1.00000 0.00870
O5 0.18400 0.09200 0.09470 1.00000 0.00870
O6 0.19680 0.18680 0.77540 1.00000 0.00670
O7 0.28590 0.28570 0.08130 1.00000 0.00600
O8 0.20970 0.27020 0.44080 1.00000 0.00690
H 0.25200 0.12600 0.41500 0.76000 0.04000