#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/18/9001845.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_9001845
loop_
_publ_author_name
'Hughes, J. M.'
'Bloodaxe, E. S.'
'Hanchar, J. M.'
'Foord, E. E.'
_publ_section_title
;
 Incorporation of rare earth elements in titanite: Stabilization of the A2/a
 dimorph by creation of antiphase boundaries
 Sample: Dy-Al
;
_journal_name_full               'American Mineralogist'
_journal_page_first              512
_journal_page_last               516
_journal_volume                  82
_journal_year                    1997
_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                 113.84
_cell_angle_gamma                90
_cell_length_a                   7.057
_cell_length_b                   8.710
_cell_length_c                   6.555
_cell_formula_units_Z            4
_cell_volume                     368.535
_database_code_amcsd             0001901
_exptl_crystal_density_diffrn    3.533
_cod_original_formula_sum        'Ti Ca Si O5'
_cod_database_code               9001845
loop_
_space_group_symop_operation_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
Ti 0.50870 0.75260 0.24960 0.00684
Ca 0.24510 0.91831 0.75040 0.01229
Si 0.74970 0.93280 0.75030 0.00266
O1 0.74870 0.82090 0.24820 0.00697
O2 0.91060 0.81720 0.93550 0.00646
O3 0.38300 0.95990 0.14610 0.00621
O4 0.91130 0.31550 0.43550 0.00722
O5 0.38190 0.46150 0.64860 0.00671
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001901
