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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/9/9001794.cif $
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#
# 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_9001794
loop_
_publ_author_name
'Kunz, M.'
'Xirouchakis, D.'
'Lindsley, D. H.'
'Hausermann, D.'
_publ_section_title
;
 High-pressure phase transition in titanite (CaTiOSiO4)
 Sample: at 6.95 GPa
 Note: this is a not titanite but instead is a high-pressure polymorph of Ca,
 transfomred by pressure acting on titanite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1527
_journal_page_last               1530
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Ca O5 Si Ti'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.057
_cell_angle_gamma                90
_cell_length_a                   6.8912
_cell_length_b                   8.6234
_cell_length_c                   6.4065
_cell_volume                     350.297
_exptl_crystal_density_diffrn    3.717
_[local]_cod_chemical_formula_sum_orig 'Ca Ti Si O5'
_cod_database_code               9001794
_amcsd_database_code             AMCSD#0001849
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_U_iso_or_equiv
Ca 0.25000 0.16660 0.00000 0.01900
Ti 0.50000 0.00000 0.50000 0.01600
Si 0.75000 0.18800 0.00000 0.01400
O1 0.75000 0.06100 0.50000 0.01100
O2 0.92200 0.07120 0.17900 0.01100
O3 0.39200 0.21600 0.39100 0.01100