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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001844.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_9001844
_chemical_name 'Titanite'
loop_
_publ_author_name
'Hughes J M'
'Bloodaxe E S'
'Hanchar J M'
'Foord E E'
_journal_name_full "American Mineralogist"
_journal_volume 82
_journal_year 1997
_journal_page_first 512
_journal_page_last 516
_publ_section_title
;
 Incorporation of rare earth elements in titanite: Stabilization of the A2/a
 dimorph by creation of antiphase boundaries
 Sample: Dy-Al
;
_chemical_formula_sum 'Ti Ca Si O5'
_cell_length_a 7.0280
_cell_length_b 8.7025
_cell_length_c 6.5434
_cell_angle_alpha 90
_cell_angle_beta 113.6813
_cell_angle_gamma 90
_cell_volume 366.503
_symmetry_space_group_name_H-M 'A 1 2/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ti   0.50000   0.00000   0.50000   0.00811
Ca   0.25000   0.16922   0.00000   0.01279
Si   0.75000   0.18240   0.00000   0.00735
O1   0.75000   0.07050   0.50000   0.01153
O2   0.91120   0.06630   0.18460   0.01089
O3   0.38170   0.21070   0.39710   0.01001