#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004529.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_9004529
_chemical_name 'Vesuvianite'
loop_
_publ_author_name
'Lager G A'
'Xie Q'
'Ross F K'
'Rossman G R'
'Armbruster T'
'Rotella F J'
'Schultz A J'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 37
_journal_year 1999
_journal_page_first 763
_journal_page_last 768
_publ_section_title
;
 Hydrogen-atom positions in P4/nnc vesuvianite
;
_chemical_formula_sum 'Ca10 Mg1.67 Fe.89 Al4.36 Ti.08 Si9 O38.28 F.72 H5'
_cell_length_a 15.533
_cell_length_b 15.533
_cell_length_c 11.785
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2843.415
_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
CaX1  -0.25000   0.25000   0.25000   1.00000   0.01410
CaX2  -0.18912   0.04467   0.37925   1.00000   0.01220
CaX3  -0.10081  -0.18092   0.88893   1.00000   0.02250
CaX4  -0.25000  -0.25000   0.14809   1.00000   0.02130
MgY1  -0.25000  -0.25000   0.03866   0.67000   0.01470
FeY1  -0.25000  -0.25000   0.03866   0.33000   0.01470
AlY2   0.00000   0.00000   0.00000   1.00000   0.00700
MgY3  -0.11277   0.12130   0.12610   0.25000   0.00870
AlY3  -0.11277   0.12130   0.12610   0.59000   0.00870
FeY3  -0.11277   0.12130   0.12610   0.14000   0.00870
TiY3  -0.11277   0.12130   0.12610   0.02000   0.00870
SiZ1  -0.25000   0.25000   0.00000   1.00000   0.00490
SiZ2  -0.18061   0.04075   0.87166   1.00000   0.00780
SiZ3  -0.08374  -0.15045   0.36392   1.00000   0.00870
O1  -0.22076   0.17280   0.08532   1.00000   0.00970
O2  -0.11709   0.16033   0.28020   1.00000   0.01010
O3  -0.04733   0.22270   0.07472   1.00000   0.00930
O4  -0.06106   0.10596   0.46961   1.00000   0.00930
O5  -0.17072   0.01384   0.17913   1.00000   0.01250
O6  -0.12029  -0.27291   0.05820   1.00000   0.01460
O7   0.05582   0.17305   0.32111   1.00000   0.01320
O8  -0.06069  -0.09109   0.06732   1.00000   0.00960
O9  -0.14504  -0.14504   0.25000   1.00000   0.01200
O10  -0.25000  -0.25000   0.86539   1.00000   0.01680
O11  -0.00309   0.06136   0.13598   0.82000   0.01060
F11  -0.00309   0.06136   0.13598   0.18000   0.01060
H1   0.45923   0.48144   0.30831   1.00000   0.13220
H2   0.25000   0.25000   0.28069   1.00000   0.08320