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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002437.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_9002437
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 #003 at P = 0.71 GPa, T = 483 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                 113.742
_cell_angle_gamma                90
_cell_length_a                   7.0494
_cell_length_b                   8.7102
_cell_length_c                   6.5484
_cell_volume                     368.054
_diffrn_ambient_pressure         7.1e+05
_diffrn_ambient_temperature      483
_exptl_crystal_density_diffrn    3.538
_[local]_cod_chemical_formula_sum_orig 'Ca Ti Si O5'
_cod_database_code               9002437
_amcsd_database_code             AMCSD#0002525
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 0.25500 0.91900 0.75700
Ti 0.49900 0.74800 0.25600
Si 0.73500 0.92900 0.75200
O1 0.75500 0.80600 0.25100
O2 0.92000 0.81700 0.92300
O3 0.38600 0.94700 0.16200
O4 0.91800 0.30800 0.43800
O5 0.37000 0.46800 0.65600