#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/19/9001969.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_9001969
loop_
_publ_author_name
'Chrosch, J.'
'Colombo, M.'
'Malcherek, T.'
'Salje, E. K. H.'
'Groat, L. A.'
'Bismayer, U.'
_publ_section_title
;
 Thermal annealing behaviour of radiation damaged titanite
 Sample is heated Cardiff titanite, 1123 K for 3 days
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1083
_journal_page_last               1091
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            'Al0.26 Ca O5 Si Ti0.74'
_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                 113.944
_cell_angle_gamma                90
_cell_length_a                   7.0469
_cell_length_b                   8.6901
_cell_length_c                   6.5372
_cell_formula_units_Z            4
_cell_volume                     365.876
_database_code_amcsd             0002030
_exptl_crystal_density_diffrn    3.460
_exptl_crystal_thermal_history
;annealing behaviour of radiation damaged titanite Sample is heated Cardiff
 titanite, 1123 K for 3 days
;
_cod_original_formula_sum        '(Ti.74 Al.26) Ca Si O5'
_cod_database_code               9001969
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
Ti 0.50000 0.00000 0.50000 0.74000 0.02100
Al 0.50000 0.00000 0.50000 0.26000 0.02100
Ca 0.25000 0.16690 0.00000 1.00000 0.03300
Si 0.75000 0.18100 0.00000 1.00000 0.01800
O1 0.75000 0.06600 0.50000 1.00000 0.02500
O2 0.90900 0.06200 0.19300 1.00000 0.01900
O3 0.36700 0.29100 0.35000 1.00000 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002030
