#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000726.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_9000726
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_formula_sum
'Al5.94 B3 Ca0.36 Cr0.18 Fe0.18 H3 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_formula_units_Z            3
_cell_volume                     1587.693
_exptl_crystal_density_diffrn    3.149
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.46 Ca.36 Mg2.04 V1.11 Cr.18 Fe.18 Al5.94 Ti.06 B3 Si5.64 O31 H3'
_cod_database_code               9000726
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
Na 0.00000 0.00000 0.21764 0.46000
Ca 0.00000 0.00000 0.21764 0.36000
Mg 0.00000 0.00000 0.21764 0.18000
Mg2 0.12353 0.06177 0.63364 0.62000
V2 0.12353 0.06177 0.63364 0.25000
Cr2 0.12353 0.06177 0.63364 0.06000
Fe2 0.12353 0.06177 0.63364 0.06000
Al3 0.29782 0.26152 0.61011 0.93000
V3 0.29782 0.26152 0.61011 0.06000
Ti3 0.29782 0.26152 0.61011 0.01000
B 0.10976 0.21952 0.45178 1.00000
Si 0.19173 0.18990 0.00000 0.94000
Al 0.19173 0.18990 0.00000 0.06000
O1 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
H 0.26150 0.13075 0.39010 1.00000
