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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/9/9004600.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_9004600
_chemical_name 'Olenite'
loop_
_publ_author_name
'Hughes J M'
'Ertl A'
'Dyar M D'
'Grew E S'
'Shearer C K'
'Yates M G'
'Guidotti C V'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 38
_journal_year 2000
_journal_page_first 861
_journal_page_last 868
_publ_section_title
;
 Tetrahedrally coordinated boron in a tourmaline: Boron-rich olenite from
 Stoffhutte, Koralpe, Austria
 Locality: Stoffhutte, Koralpe, Austria
;
_chemical_formula_sum 'Na.294 Ca.4 Si4.854 B4.062 Al8.424 Li.357 O30.94 F.06 H4'
_cell_length_a 15.731
_cell_length_b 15.731
_cell_length_c 7.0638
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1513.846
_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   0.25000   0.29400   0.01583
CaX   0.00000   0.00000   0.25000   0.40000   0.01583
SiT   0.19113   0.18921   0.03576   0.80900   0.00671
BT   0.19113   0.18921   0.03576   0.17700   0.00671
AlT   0.19113   0.18921   0.03576   0.01400   0.00671
B   0.10896   0.21792   0.48560   1.00000   0.00811
AlY   0.12153   0.06076  -0.32480   0.80800   0.00823
LiY   0.12153   0.06076  -0.32480   0.11900   0.00823
AlZ   0.29662   0.26057  -0.35807   0.98600   0.00733
O1   0.00000   0.00000  -0.19370   0.63000   0.01368
O-H1   0.00000   0.00000  -0.19370   0.31000   0.01368
F1   0.00000   0.00000  -0.19370   0.06000   0.01368
O2   0.05978   0.11956   0.52490   1.00000   0.01393
O3   0.25910   0.12955  -0.45900   1.00000   0.01267
O4   0.09386   0.18772   0.11050   1.00000   0.01418
O5   0.18580   0.09290   0.13140   1.00000   0.01431
O6   0.19334   0.18281  -0.19130   1.00000   0.00937
O7   0.28671   0.28591   0.10980   1.00000   0.00963
O8   0.20940   0.26979   0.47050   1.00000   0.00912
H   0.24800   0.12400   0.42300   1.00000   0.01710