#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004259.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_9004259
_chemical_name 'Vesuvianite'
loop_
_publ_author_name
'Groat L A'
'Hawthorne F C'
'Ercit T S'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 30
_journal_year 1992
_journal_page_first 1065
_journal_page_last 1075
_publ_section_title
;
 The role of fluorine in vesuvianite: A crystal-structure study
 Sample: V33
;
_chemical_formula_sum 'Si9 Ca10 (Al6 Mg.8 Fe.88 Ti.16 Mn.16) O38.12 F1.88 H.08'
_cell_length_a 15.538
_cell_length_b 15.538
_cell_length_c 11.786
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2845.488
_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
_atom_site_Uiso_or_equiv
SiZ1   0.75000   0.25000   0.00000   1.00000 ?
SiZ2  -0.18097   0.04035   0.87121   1.00000 ?
SiZ3  -0.08293  -0.15062   0.36465   1.00000 ?
CaX1   0.75000   0.25000   0.25000   1.00000 ?
CaX2  -0.18908   0.04425   0.37937   1.00000 ?
CaX3  -0.10062  -0.17962   0.88753   1.00000 ?
CaX4   0.75000   0.75000   0.14147   1.00000 ?
AlY1A   0.75000   0.75000   0.07470   0.75000   0.00520
MgY1A   0.75000   0.75000   0.07470   0.10000   0.00520
FeY1A   0.75000   0.75000   0.07470   0.11000   0.00520
TiY1A   0.75000   0.75000   0.07470   0.02000   0.00520
MnY1A   0.75000   0.75000   0.07470   0.02000   0.00520
AlY1B   0.75000   0.75000   0.04360   0.75000   0.00520
MgY1B   0.75000   0.75000   0.04360   0.10000   0.00520
FeY1B   0.75000   0.75000   0.04360   0.11000   0.00520
TiY1B   0.75000   0.75000   0.04360   0.02000   0.00520
MnY1B   0.75000   0.75000   0.04360   0.02000   0.00520
AlY2   0.00000   0.00000   0.00000   0.75000 ?
MgY2   0.00000   0.00000   0.00000   0.10000 ?
FeY2   0.00000   0.00000   0.00000   0.11000 ?
TiY2   0.00000   0.00000   0.00000   0.02000 ?
MnY2   0.00000   0.00000   0.00000   0.02000 ?
AlY3  -0.11239   0.12085   0.12675   0.75000 ?
MgY3  -0.11239   0.12085   0.12675   0.10000 ?
FeY3  -0.11239   0.12085   0.12675   0.11000 ?
TiY3  -0.11239   0.12085   0.12675   0.02000 ?
MnY3  -0.11239   0.12085   0.12675   0.02000 ?
O1  -0.21981   0.17311   0.08541   1.00000 ?
O2  -0.11679   0.15997   0.27914   1.00000 ?
O3  -0.04840   0.22178   0.07583   1.00000 ?
O4  -0.06142   0.10631   0.47040   1.00000 ?
O5  -0.17025   0.01516   0.17909   1.00000 ?
O6   0.88171  -0.27182   0.05783   1.00000 ?
O7   0.05618   0.17355   0.32117   1.00000 ?
O8  -0.06060  -0.09045   0.06637   1.00000 ?
O9  -0.14457  -0.14457   0.25000   1.00000 ?
O10A   0.75000   0.75000   0.85520   1.00000   0.01520
O10B   0.75000   0.75000   0.87640   1.00000   0.01520
O-H  -0.00398   0.06138   0.13612   0.53000 ?
F  -0.00398   0.06138   0.13612   0.47000 ?