#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014160.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_9014160
loop_
_publ_author_name
'Foit, F. F.'
'Rosenberg, P. E.'
_publ_section_title
;
 The structure of vanadium-bearing tourmaline and its implications regarding
 tourmaline solid solutions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              788
_journal_page_last               798
_journal_volume                  64
_journal_year                    1979
_chemical_compound_source
'Silver Knob, Mariposa County, California, USA'
_chemical_formula_sum
'Al5.94 B3 Ca0.36 Cr0.18 Fe0.18 H4 Mg2.04 Na0.46 O31 Si5.64 Ti0.06 V1.11'
_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                   15.967
_cell_length_b                   15.967
_cell_length_c                   7.191
_cell_volume                     1587.693
_database_code_amcsd             0000739
_exptl_crystal_density_diffrn    3.152
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'Na.46 Ca.36 Mg2.04 V1.11 Cr.18 Fe.18 Al5.94 Ti.06 Si5.64 B3 O31 H4'
_cod_database_code               9014160
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX 0.01899 0.01899 0.01755 0.00949 0.00000 0.00000
CaX 0.01899 0.01899 0.01755 0.00949 0.00000 0.00000
MgX 0.01899 0.01899 0.01755 0.00949 0.00000 0.00000
MgY 0.00562 0.00407 0.00802 0.00281 -0.00237 -0.00118
VY 0.00562 0.00407 0.00802 0.00281 -0.00237 -0.00118
CrY 0.00562 0.00407 0.00802 0.00281 -0.00237 -0.00118
FeY 0.00562 0.00407 0.00802 0.00281 -0.00237 -0.00118
AlZ 0.00426 0.00494 0.00474 0.00213 0.00005 0.00055
VZ 0.00426 0.00494 0.00474 0.00213 0.00005 0.00055
TiZ 0.00426 0.00494 0.00474 0.00213 0.00005 0.00055
SiT 0.00378 0.00378 0.00503 0.00174 -0.00010 -0.00045
AlT 0.00378 0.00378 0.00503 0.00174 -0.00010 -0.00045
B 0.00446 0.00397 0.00726 0.00199 -0.00005 -0.00010
O-H1 0.01095 0.01095 0.00893 0.00547 0.00000 0.00000
O2 0.00959 0.00465 0.01417 0.00232 0.00055 0.00111
O3 0.01811 0.01007 0.00634 0.00906 0.00055 0.00028
O4 0.00727 0.01521 0.01043 0.00760 -0.00071 -0.00141
O5 0.01744 0.00688 0.01100 0.00872 0.00020 0.00010
O6 0.00843 0.00794 0.00571 0.00426 -0.00040 -0.00106
O7 0.00707 0.00610 0.00770 0.00136 -0.00151 -0.00076
O8 0.00349 0.00775 0.01268 0.00262 0.00096 0.00201
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
NaX 0.00000 0.00000 0.21764 0.46000
CaX 0.00000 0.00000 0.21764 0.36000
MgX 0.00000 0.00000 0.21764 0.18000
MgY 0.12353 0.06177 0.63364 0.62000
VY 0.12353 0.06177 0.63364 0.25000
CrY 0.12353 0.06177 0.63364 0.06000
FeY 0.12353 0.06177 0.63364 0.06000
AlZ 0.29782 0.26152 0.61011 0.93000
VZ 0.29782 0.26152 0.61011 0.06000
TiZ 0.29782 0.26152 0.61011 0.01000
SiT 0.19173 0.18990 0.00000 0.94000
AlT 0.19173 0.18990 0.00000 0.06000
B 0.10976 0.21952 0.45178 1.00000
O-H1 0.00000 0.00000 0.77026 1.00000
O2 0.06085 0.12170 0.48140 1.00000
O3 0.26387 0.13194 0.50919 1.00000
O4 0.09306 0.18612 0.07162 1.00000
O5 0.18444 0.09222 0.09256 1.00000
O6 0.19548 0.18576 0.77616 1.00000
O7 0.28559 0.28536 0.07803 1.00000
O8 0.20903 0.26984 0.43879 1.00000
H3 0.26150 0.13075 0.39010 1.00000