#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004082.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_9004082
_chemical_name 'Vesuvianite'
loop_
_publ_author_name
'Rucklidge J C'
'Kocman V'
'Whitlow S H'
'Gabe E J'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 13
_journal_year 1975
_journal_page_first 15
_journal_page_last 21
_publ_section_title
;
 The crystal structures of three Canadian vesuvianites
 Sample: #2 Bancroft
;
_chemical_formula_sum 'Si9 Ca9.052 Na.54 Fe1.459 Al4.972 O39 H4'
_cell_length_a 15.558
_cell_length_b 15.558
_cell_length_c 11.810
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2858.626
_symmetry_space_group_name_H-M 'P 4/n n c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  '1/2+x,-y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1  -0.25000   0.25000   0.00000   1.00000
Si2  -0.18077   0.03960   0.87142   1.00000
Si3  -0.08349  -0.15075   0.36462   1.00000
Ca1  -0.25000   0.25000   0.25000   0.94000
Na1  -0.25000   0.25000   0.25000   0.06000
Ca2  -0.18907   0.04441   0.37936   0.94000
Na2  -0.18907   0.04441   0.37936   0.06000
Ca3  -0.10067  -0.17941   0.88598   0.94000
Na3  -0.10067  -0.17941   0.88598   0.06000
CaC  -0.25000  -0.25000   0.14123   0.52400
FeB  -0.25000  -0.25000   0.04521   0.43100
CaB  -0.25000  -0.25000   0.04521   0.06800
Al  -0.11095   0.12038   0.12775   0.74300
Fe  -0.11095   0.12038   0.12775   0.25700
AlA   0.00000   0.00000   0.00000   1.00000
O1  -0.21967   0.17240   0.08474   1.00000
O2  -0.11603   0.15938   0.27942   1.00000
O3  -0.04876   0.22176   0.07560   1.00000
O4  -0.06110   0.10669   0.47051   1.00000
O5  -0.17054   0.01480   0.17936   1.00000
O6  -0.11913  -0.27181   0.05890   1.00000
O7   0.05680   0.17486   0.32239   1.00000
O8  -0.06083  -0.09074   0.06683   1.00000
O9  -0.14482  -0.14482   0.25000   1.00000
O10  -0.25000  -0.25000   0.86738   1.00000
O-H  -0.00463   0.06174   0.13521   1.00000