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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/9/9005661.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_9005661
_chemical_name 'Oxy-schorl'
loop_
_publ_author_name
'Bosi F'
'Lucchesi S'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 16
_journal_year 2004
_journal_page_first 335
_journal_page_last 344
_publ_section_title
;
 Crystal chemistry of the schorl-dravite series
 Note: Tourmaline TMl3l
 Locality: Cruziero, Minas Gerais, Brazil
;
_chemical_formula_sum 'Na.727 K.006 Al6.39 Fe1.665 Mg.906 Ti.048 Mn.024 Zn.018 L
_cell_length_a 15.9669
_cell_length_b 15.9669
_cell_length_c 7.1745
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1584.030
_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
NaX   0.00000   0.00000   0.22897   0.72700
KX   0.00000   0.00000   0.22897   0.00600
AlY   0.12422   0.06211   0.63022   0.31600
Fe3+Y   0.12422   0.06211   0.63022   0.24700
Fe2+Y   0.12422   0.06211   0.63022   0.24200
MgY   0.12422   0.06211   0.63022   0.16200
Ti4+Y   0.12422   0.06211   0.63022   0.01600
Mn2+Y   0.12422   0.06211   0.63022   0.00800
ZnY   0.12422   0.06211   0.63022   0.00600
LiY   0.12422   0.06211   0.63022   0.00200
AlZ   0.29831   0.26168   0.61102   0.89700
MgZ   0.29831   0.26168   0.61102   0.07000
Fe2+Z   0.29831   0.26168   0.61102   0.03300
SiT   0.19182   0.18987   0.00000   0.99000
AlT   0.19182   0.18987   0.00000   0.01000
B   0.11007   0.22014   0.45534   1.00000
O1W   0.00000   0.00000   0.77774   0.79300
F1W   0.00000   0.00000   0.77774   0.20700
O2   0.06133   0.12266   0.48563   1.00000
O3V   0.26698   0.13349   0.51063   1.00000
O4   0.09320   0.18640   0.06915   1.00000
O5   0.18598   0.09299   0.09163   1.00000
O6   0.19714   0.18675   0.77649   1.00000
O7   0.28507   0.28537   0.07928   1.00000
O8   0.20970   0.27053   0.44096   1.00000