#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005666.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_9005666
_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 TMt3b
 Locality: Sludyanka crystalline complex, Lake Baikal, Russia
;
_chemical_formula_sum 'Na.88 Ca.073 K.017 Cr4.347 Mg2.244 V.354 Fe.051 Zn.021 Ti
_cell_length_a 16.0539
_cell_length_b 16.0539
_cell_length_c 7.3247
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1634.864
_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   0.22550   0.88000   0.01710
CaX   0.00000   0.00000   0.22550   0.07300   0.01710
KX   0.00000   0.00000   0.22550   0.01700   0.01710
CrY   0.12335   0.06168   0.63774   0.71100   0.00408
MgY   0.12335   0.06168   0.63774   0.14600   0.00408
V3+Y   0.12335   0.06168   0.63774   0.11800   0.00408
Fe2+Y   0.12335   0.06168   0.63774   0.01700   0.00408
ZnY   0.12335   0.06168   0.63774   0.00700   0.00408
Ti4+Y   0.12335   0.06168   0.63774   0.00100   0.00408
CrZ   0.29779   0.26179   0.60896   0.36900   0.00450
AlZ   0.29779   0.26179   0.60896   0.33100   0.00450
MgZ   0.29779   0.26179   0.60896   0.30100   0.00450
SiT   0.19001   0.18832   0.00000   0.98100   0.00410
AlT   0.19001   0.18832   0.00000   0.01900   0.00410
B   0.10977   0.21954   0.45430   1.00000   0.00450
O1W   0.00000   0.00000   0.76520   0.60900   0.00540
F1W   0.00000   0.00000   0.76520   0.38100   0.00540
O-H1W   0.00000   0.00000   0.76520   0.00900   0.00540
O2   0.06021   0.12042   0.48910   1.00000   0.00590
O3V   0.25640   0.12820   0.50980   1.00000   0.00880
O4   0.09250   0.18500   0.07170   1.00000   0.00900
O5   0.18240   0.09120   0.09130   1.00000   0.00860
O6   0.19138   0.18214   0.78020   1.00000   0.00630
O7   0.28320   0.28263   0.07370   1.00000   0.00810
O8   0.20739   0.26778   0.43770   1.00000   0.00930
H3V   0.25900   0.12950   0.39000   1.00000   0.14000