#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014808.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_9014808
loop_
_publ_author_name
'Ertl, A.'
'Marschall, H.'
'Geister, G.'
'Henry, D.'
'Schertl, H. P.'
'Ntaflos, T.'
'Luvizotto, G.'
'Nasdala, L.'
'Tillmanns, E.'
_publ_section_title
;
 Metamorphic ultrahigh-pressure tourmaline: structure,
 chemistry, and correlations to P-T conditions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Lago di Cignana, Western Alps, Italy'
_chemical_formula_sum
'Al5.805 B3 Ca0.09 F0.35 Fe0.48 H3.65 K0.01 Mg2.643 Mn0.06 Na0.84 Ni0.021 O30.65 Si5.982 Ti0.021 Zn0.009'
_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                   15.945
_cell_length_b                   15.945
_cell_length_c                   7.210
_cell_volume                     1587.504
_database_code_amcsd             0004997
_exptl_crystal_density_diffrn    3.070
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.84 Ca.09 K.01 Mg2.643 Al5.805 Fe.48 Mn.06 Ti.021 Ni.021 Zn.009 Si5.982 B3 O30.65 F.35 H3.65'
_cod_database_code               9014808
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 0.23250 0.84000 0.02040
CaX 0.00000 0.00000 0.23250 0.09000 0.02040
KX 0.00000 0.00000 0.23250 0.01000 0.02040
MgY 0.12426 0.06213 0.63250 0.54700 0.00810
AlY 0.12426 0.06213 0.63250 0.26300 0.00810
FeY 0.12426 0.06213 0.63250 0.16000 0.00810
MnY 0.12426 0.06213 0.63250 0.02000 0.00810
TiY 0.12426 0.06213 0.63250 0.00700 0.00810
NiY 0.12426 0.06213 0.63250 0.00700 0.00810
ZnY 0.12426 0.06213 0.63250 0.00300 0.00810
AlZ 0.29802 0.26159 0.61070 0.83300 0.00545
MgZ 0.29802 0.26159 0.61070 0.16700 0.00545
SiT 0.19175 0.18990 -0.00135 0.99700 0.00520
AlT 0.19175 0.18990 -0.00135 0.00300 0.00520
B 0.10987 0.21974 0.45360 1.00000 0.00650
O-H1 0.00000 0.00000 0.77120 0.65000 0.01350
F1 0.00000 0.00000 0.77120 0.35000 0.01350
O2 0.06106 0.12212 0.48347 1.00000 0.01023
O3 0.26510 0.13255 0.50989 1.00000 0.01250
H3 0.25600 0.12800 0.40000 1.00000 0.04500
O4 0.09310 0.18620 0.06931 1.00000 0.01017
O5 0.18433 0.09217 0.09025 1.00000 0.01010
O6 0.19581 0.18592 0.77662 1.00000 0.00840
O7 0.28489 0.28483 0.07811 1.00000 0.00850
O8 0.20927 0.27006 0.44018 1.00000 0.00962