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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000509.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_9000509
loop_
_publ_author_name
'Taylor, M.'
'Brown, G. E.'
_publ_section_title
;
 High-temperature structural study of the P2_1/a - A2/a phase transition in
 synthetic titanite, CaTiSiO5
 T = 25 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              435
_journal_page_last               447
_journal_volume                  61
_journal_year                    1976
_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                 113.82
_cell_angle_gamma                90
_cell_length_a                   7.068
_cell_length_b                   8.714
_cell_length_c                   6.562
_cell_volume                     369.731
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.522
_[local]_cod_chemical_formula_sum_orig 'Ca Ti Si O5'
_cod_database_code               9000509
_amcsd_database_code             AMCSD#0000519
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_U_iso_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