#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005668.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_9005668
_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 TMt3c
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_chemical_formula_sum 'Na.842 Ca.043 K.027 Cr3.372 V.783 Mg2.085 Al2.856 Fe.027
_cell_length_a 16.0299
_cell_length_b 16.0299
_cell_length_c 7.3056
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1625.729
_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   0.22370   0.84200   0.01860
CaX   0.00000   0.00000   0.22370   0.04300   0.01860
KX   0.00000   0.00000   0.22370   0.02700   0.01860
CrY   0.12337   0.06168   0.63710   0.58000   0.00450
V3+Y   0.12337   0.06168   0.63710   0.26100   0.00450
MgY   0.12337   0.06168   0.63710   0.12100   0.00450
AlY   0.12337   0.06168   0.63710   0.02800   0.00450
Fe2+Y   0.12337   0.06168   0.63710   0.00700   0.00450
ZnY   0.12337   0.06168   0.63710   0.00300   0.00450
Ti4+Y   0.12337   0.06168   0.63710   0.00100   0.00450
AlZ   0.29791   0.26194   0.60892   0.44000   0.00550
MgZ   0.29791   0.26194   0.60892   0.28700   0.00550
CrZ   0.29791   0.26194   0.60892   0.27200   0.00550
Fe2+Z   0.29791   0.26194   0.60892   0.00100   0.00550
SiT   0.19027   0.18858   0.00000   0.97800   0.00400
AlT   0.19027   0.18858   0.00000   0.02200   0.00400
B   0.11000   0.22000   0.45430   1.00000   0.00540
O1W   0.00000   0.00000   0.76540   0.63900   0.00620
F1W   0.00000   0.00000   0.76540   0.36100   0.00620
O2   0.06041   0.12082   0.48870   1.00000   0.00680
O-H3V   0.25700   0.12850   0.50970   0.97900   0.01000
O3V   0.25700   0.12850   0.50970   0.02100   0.01000
O4   0.09276   0.18552   0.07180   1.00000   0.00980
O5   0.18290   0.09145   0.09180   1.00000   0.00880
O6   0.19186   0.18238   0.77930   1.00000   0.00730
O7   0.28339   0.28328   0.07370   1.00000   0.00870
O8   0.20787   0.26860   0.43800   1.00000   0.01030