#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002435.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_9002435
_chemical_name 'Titanite'
loop_
_publ_author_name
'Kunz M'
'Arlt T'
'Stolz J'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 1465
_journal_page_last 1473
_publ_section_title
;
 In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
 and high temperature
 Sample #001 at P = 0.21 GPa, T = 300 K
;
_chemical_formula_sum 'Ca Ti Si O5'
_cell_length_a 7.0572
_cell_length_b 8.7108
_cell_length_c 6.5534
_cell_angle_alpha 90
_cell_angle_beta 113.786
_cell_angle_gamma 90
_cell_volume 368.643
_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
Ca   0.23900   0.91300   0.75000
Ti   0.52700   0.75300   0.24600
Si   0.75900   0.93400   0.77400
O1   0.76600   0.81000   0.27000
O2   0.89700   0.80000   0.92800
O3   0.35300   0.94500   0.12500
O4   0.89500   0.33800   0.43600
O5   0.37800   0.46800   0.64600