#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004081.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_9004081
_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: #1 Great Slave Lake
;
_chemical_formula_sum 'Si9 Ca9.46 Fe1.098 Al5.5 O37.44 F1.56 H4'
_cell_length_a 15.516
_cell_length_b 15.516
_cell_length_c 11.769
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2833.343
_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  -0.18095   0.04039   0.87113   1.00000
Si3  -0.08263  -0.15099   0.36485   1.00000
Ca1  -0.25000   0.25000   0.25000   1.00000
Ca2  -0.18893   0.04379   0.37938   1.00000
Ca3  -0.10047  -0.17982   0.88629   1.00000
CaC  -0.25000  -0.25000   0.14092   0.46000
FeC  -0.25000  -0.25000   0.14092   0.04000
FeB  -0.25000  -0.25000   0.05702   0.55800
Al  -0.11319   0.12107   0.12631   0.87600
Fe  -0.11319   0.12107   0.12631   0.12400
AlA   0.00000   0.00000   0.00000   0.99800
FeA   0.00000   0.00000   0.00000   0.00200
O1  -0.22040   0.17294   0.08628   1.00000
O2  -0.11681   0.15987   0.27910   1.00000
O3  -0.04907   0.22158   0.07539   1.00000
O4  -0.06169   0.10677   0.47056   1.00000
O5  -0.16969   0.01546   0.17907   1.00000
O6  -0.11719  -0.27076   0.05942   1.00000
O7   0.05622   0.17440   0.32233   1.00000
O8  -0.06063  -0.09039   0.06656   1.00000
O9  -0.14457  -0.14457   0.25000   1.00000
O10  -0.25000  -0.25000   0.86625   1.00000
O-H  -0.00425   0.06216   0.13628   0.61000
F  -0.00425   0.06216   0.13628   0.39000