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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002435
loop_
_publ_author_name
'Kunz, M.'
'Arlt, T.'
'Stolz, J.'
_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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1465
_journal_page_last               1473
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca O5 Si Ti'
_chemical_name_mineral           Titanite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.786
_cell_angle_gamma                90
_cell_length_a                   7.0572
_cell_length_b                   8.7108
_cell_length_c                   6.5534
_cell_volume                     368.643
_diffrn_ambient_pressure         2.1e+05
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    3.532
_[local]_cod_chemical_formula_sum_orig 'Ca Ti Si O5'
_cod_database_code               9002435
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