#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014058.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_9014058
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Dravite 43230
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source        'Yinnietharra, Western Australia'
_chemical_formula_sum
'Al6.109 B3.08 Ca0.09 F0.17 Fe0.06 H3.58 Li0.002 Mg2.73 Na0.82 O30.83 Si5.9 Ti0.11'
_chemical_name_mineral           Dravite
_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                   15.941
_cell_length_b                   15.941
_cell_length_c                   7.201
_cell_volume                     1584.727
_database_code_amcsd             0018792
_exptl_crystal_density_diffrn    3.022
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.82 Ca.09 Mg2.73 Al6.109 Li.002 Fe.06 Ti.11 Si5.9 B3.08 O30.83 F.17 H3.58'
_cod_database_code               9014058
loop_
_space_group_symop_operation_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 0.23680 0.82000 0.02140
CaX 0.00000 0.00000 0.23680 0.09000 0.02140
MgY 0.12484 0.06242 0.63250 0.74330 0.01080
AlY 0.12484 0.06242 0.63250 0.23300 0.01080
LiY 0.12484 0.06242 0.63250 0.00070 0.01080
Fe2Y 0.12484 0.06242 0.63250 0.01000 0.01080
Fe3Y 0.12484 0.06242 0.63250 0.01000 0.01080
AlZ 0.29795 0.26162 0.61210 0.90170 0.00460
MgZ 0.29795 0.26162 0.61210 0.08330 0.00460
TiZ 0.29795 0.26162 0.61210 0.01500 0.00460
SiT 0.19182 0.18993 0.00000 0.98330 0.00520
BT 0.19182 0.18993 0.00000 0.01330 0.00520
TiT 0.19182 0.18993 0.00000 0.00330 0.00520
B 0.10980 0.21960 0.45450 1.00000 0.00630
O-H1 0.00000 0.00000 0.77200 0.58000 0.01080
F1 0.00000 0.00000 0.77200 0.17000 0.01080
O1 0.00000 0.00000 0.77200 0.25000 0.01080
O2 0.06098 0.12200 0.48500 1.00000 0.01120
O3 0.26438 0.13219 0.51120 1.00000 0.01230
O4 0.09317 0.18634 0.07000 1.00000 0.01020
O5 0.18362 0.09181 0.09140 1.00000 0.01040
O6 0.19570 0.18560 0.77680 1.00000 0.00910
O7 0.28500 0.28475 0.07900 1.00000 0.00840
O8 0.20960 0.27020 0.44100 1.00000 0.00960
H3 0.26200 0.13100 0.40600 1.00000 0.01000