#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004918.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_9004918
_chemical_name 'Bobtraillite'
loop_
_publ_author_name
'McDonald A M'
'Chao G Y'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 43
_journal_year 2005
_journal_page_first 747
_journal_page_last 758
_publ_section_title
;
 Bobtraillite, (Na,Ca)13Sr11(Zr,Y,Nb)14Si42B6O132(OH)12*12H2O,
 a new mineral species from mont Saint-Hilaire, Quebec: description,
 structure determination and relationship to benitoite and wadeite
 Locality: Poudrette quarry, Mont Saint-Hilaire, Quebec, Canada
;
_chemical_formula_sum 'Na6.462 Sr5.496 Zr7 Si21 B3 O78 H12'
_cell_length_a 19.720
_cell_length_b 19.720
_cell_length_c 9.9788
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3360.646
_symmetry_space_group_name_H-M 'P -3 c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,-x+y,-z'
  '-x,-x+y,1/2-z'
  '-x+y,-x,z'
  '-x+y,y,1/2+z'
  '-x,-y,-z'
  'y,x,1/2-z'
  '-y,x-y,z'
  'x,x-y,1/2+z'
  'x-y,x,-z'
  'x-y,-y,1/2-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
Nal   0.78230   0.89130   0.99970   0.83700   0.02800
Na2   0.67190   0.67180   0.49470   0.24000   0.04800
Sr   0.43604   0.56401   0.50000   0.91600   0.01400
Zr1   0.56592   0.78293   0.50000   1.00000   0.00880
Zr2   0.00000   0.00000   0.50000   1.00000   0.00660
Si1   0.87020   0.00000   0.75000   1.00000   0.01180
Si2   0.69223   0.91164   0.75010   1.00000   0.01230
Si3   0.56438   0.65133   0.75000   1.00000   0.01060
Si4   0.42971   0.74333   0.75000   1.00000   0.00950
B   0.47980   0.47980   0.75000   1.00000   0.01500
O1   0.47760   0.78460   0.61640   1.00000   0.01560
O2   0.47790   0.69320   0.38240   1.00000   0.01500
O3   0.65170   0.86830   0.61640   1.00000   0.02600
O4   0.78090   0.92370   0.74970   1.00000   0.02160
O5   0.99990   0.08850   0.38600   1.00000   0.02600
O6   0.55850   0.86740   0.38700   1.00000   0.01580
O7   0.55840   0.69110   0.61410   1.00000   0.01430
O8   0.65160   0.78360   0.38430   1.00000   0.02600
O9   0.48930   0.56180   0.74980   1.00000   0.01460
O10   0.40050   0.64920   0.74980   1.00000   0.01190
O11   0.64230   0.64230   0.75000   1.00000   0.01300
O12   0.70280   0.00000   0.75000   1.00000   0.02000
O-H13   0.44180   0.44180   0.62160   1.00000   0.02500
Wat14   0.77620   0.99980   0.09070   1.00000   0.05800