#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005670.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_9005670
_chemical_name 'Dravite'
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 TM1p43e
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_chemical_formula_sum 'Na.888 Ca.028 K.022 Cr3.15 Mg2.169 Al3.354 V.279 Zn.015 T
_cell_length_a 15.9911
_cell_length_b 15.9911
_cell_length_c 7.2764
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1611.402
_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   0.22450   0.88800   0.01800
CaX   0.00000   0.00000   0.22450   0.02800   0.01800
KX   0.00000   0.00000   0.22450   0.02200   0.01800
CrY   0.12349   0.06174   0.63680   0.72600   0.00450
MgY   0.12349   0.06174   0.63680   0.21700   0.00450
AlY   0.12349   0.06174   0.63680   0.03200   0.00450
V3+Y   0.12349   0.06174   0.63680   0.01900   0.00450
ZnY   0.12349   0.06174   0.63680   0.00500   0.00450
Ti4+Y   0.12349   0.06174   0.63680   0.00100   0.00450
AlZ   0.29794   0.26194   0.60929   0.54100   0.00540
MgZ   0.29794   0.26194   0.60929   0.25300   0.00540
CrZ   0.29794   0.26194   0.60929   0.16200   0.00540
V3+Z   0.29794   0.26194   0.60929   0.03700   0.00540
Fe2+Z   0.29794   0.26194   0.60929   0.00600   0.00540
SiT   0.19050   0.18872   0.00000   0.99800   0.00440
AlT   0.19050   0.18872   0.00000   0.00200   0.00440
B   0.11011   0.22022   0.45410   1.00000   0.00470
O1W   0.00000   0.00000   0.76530   0.70700   0.00640
F1W   0.00000   0.00000   0.76530   0.25900   0.00640
O-H1W   0.00000   0.00000   0.76530   0.03400   0.00640
O2   0.06044   0.12088   0.48830   1.00000   0.00670
O3V   0.25770   0.12885   0.50990   1.00000   0.01000
O4   0.09270   0.18540   0.07160   1.00000   0.00980
O5   0.18320   0.09160   0.09160   1.00000   0.00870
O6   0.19234   0.18293   0.77910   1.00000   0.00700
O7   0.28368   0.28345   0.07440   1.00000   0.00890
O8   0.20809   0.26881   0.43840   1.00000   0.01010
H3V   0.25200   0.12600   0.38000   1.00000   0.15000