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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9005667
_chemical_name 'Chromdravite'
loop_
_publ_author_name
'Bosi F'
'Lucchesi S'
'Reznitskii L'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 16
_journal_year 2004
_journal_page_first 345
_journal_page_last 352
_publ_section_title
;
 Crystal chemistry of the dravite-chromdravite series
 Note: Tourmaline TMt6b
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_chemical_formula_sum 'Na.892 Ca.068 K.017 Cr4.029 Mg2.322 V.243 Fe.036 Ti.03 Al
_cell_length_a 16.0377
_cell_length_b 16.0377
_cell_length_c 7.3157
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1629.561
_symmetry_space_group_name_H-M 'R 3 m'
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
_atom_site_Uiso_or_equiv
NaX   0.00000   0.00000   0.22540   0.89200   0.01830
CaX   0.00000   0.00000   0.22540   0.06800   0.01830
KX   0.00000   0.00000   0.22540   0.01700   0.01830
CrY   0.12339   0.06169   0.63757   0.74300   0.00450
MgY   0.12339   0.06169   0.63757   0.15400   0.00450
V3+Y   0.12339   0.06169   0.63757   0.08100   0.00450
Fe2+Y   0.12339   0.06169   0.63757   0.01200   0.00450
Ti4+Y   0.12339   0.06169   0.63757   0.01000   0.00450
AlZ   0.29781   0.26188   0.60891   0.39000   0.00520
MgZ   0.29781   0.26188   0.60891   0.31000   0.00520
CrZ   0.29781   0.26188   0.60891   0.30000   0.00520
SiT   0.19013   0.18840   0.00000   0.99600   0.00460
AlT   0.19013   0.18840   0.00000   0.00400   0.00460
B   0.10992   0.21984   0.45410   1.00000   0.00480
O1W   0.00000   0.00000   0.76510   0.66800   0.00670
F1W   0.00000   0.00000   0.76510   0.33200   0.00670
O2   0.06024   0.12048   0.48930   1.00000   0.00640
O3V   0.25650   0.12825   0.51020   1.00000   0.00970
O4   0.09262   0.18524   0.07200   1.00000   0.01000
O5   0.18260   0.09130   0.09130   1.00000   0.00890
O6   0.19144   0.18221   0.78030   1.00000   0.00740
O7   0.28310   0.28278   0.07340   1.00000   0.00910
O8   0.20752   0.26819   0.43820   1.00000   0.01040
H3V   0.23700   0.11850   0.36000   0.99400   0.14000