#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014163.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_9014163
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_paper_doi               10.2138/am.2010.3283
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parigi, Dora Maira, Western Alps, Italy'
_chemical_formula_sum
'Al6.09 B3 Ca0.05 F0.28 Fe0.12 H6.72 K0.01 Mg2.679 Na0.9 O30.72 Si6 Ti0.03'
_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                   15.935
_cell_length_b                   15.935
_cell_length_c                   7.201
_cell_volume                     1583.535
_database_code_amcsd             0004996
_exptl_crystal_density_diffrn    3.036
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.9 Ca.05 K.01 Mg2.679 Al6.09 Fe.12 Ti.03 Si6 B3 O30.72 F.28 H6.72'
_cod_database_code               9014163
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 0.23960 0.90000 0.02140
CaX 0.00000 0.00000 0.23960 0.05000 0.02140
KX 0.00000 0.00000 0.23960 0.01000 0.02140
MgY 0.12571 0.06286 0.63044 0.59300 0.00810
AlY 0.12571 0.06286 0.63044 0.33000 0.00810
FeY 0.12571 0.06286 0.63044 0.04000 0.00810
TiY 0.12571 0.06286 0.63044 0.01000 0.00810
AlZ 0.29806 0.26164 0.61163 0.85000 0.00622
MgZ 0.29806 0.26164 0.61163 0.15000 0.00622
SiT 0.19191 0.19000 -0.00089 1.00000 0.00548
B 0.10979 0.21958 0.45460 1.00000 0.00690
O-H1 0.00000 0.00000 0.77200 0.72000 0.01440
F1 0.00000 0.00000 0.77200 0.28000 0.01440
O2 0.06094 0.12188 0.48480 1.00000 0.01110
O3 0.26529 0.13265 0.51060 1.00000 0.01270
H3 0.25900 0.13000 0.40000 1.00000 0.04900
O4 0.09305 0.18610 0.06940 1.00000 0.01070
O5 0.18401 0.09200 0.09090 1.00000 0.01060
O6 0.19604 0.18586 0.77669 1.00000 0.00877
O7 0.28501 0.28490 0.07900 1.00000 0.00867
O8 0.20952 0.27018 0.44103 1.00000 0.00961
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004996