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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000509.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_9000509
_chemical_name 'Titanite'
loop_
_publ_author_name
'Taylor M'
'Brown G E'
_journal_name_full "American Mineralogist"
_journal_volume 61
_journal_year 1976
_journal_page_first 435
_journal_page_last 447
_publ_section_title
;
 High-temperature structural study of the P2_1/a - A2/a phase transition in
 synthetic titanite, CaTiSiO5
 T = 25 deg C
;
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.068
_cell_length_b 8.714
_cell_length_c 6.562
_cell_angle_alpha 90
_cell_angle_beta 113.82
_cell_angle_gamma 90
_cell_volume 369.731
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca   0.24390   0.41840   0.25130   0.01596
Ti   0.51240   0.25570   0.74980   0.00760
Si   0.74940   0.43270   0.24930   0.00507
O1   0.74970   0.32120   0.74980   0.00887
O2   0.90950   0.31750   0.43290   0.00950
O3   0.08700   0.18510   0.06260   0.00760
O4   0.38130   0.45860   0.64480   0.00659
O5   0.61780   0.03810   0.85200   0.00925