#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000511.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_9000511
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 = 270 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           15
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.7
_cell_angle_gamma                90
_cell_length_a                   7.060
_cell_length_b                   8.737
_cell_length_c                   6.565
_cell_formula_units_Z            4
_cell_volume                     370.798
_database_code_amcsd             0000522
_diffrn_ambient_temperature      543.15
_exptl_crystal_density_diffrn    3.512
_cod_original_sg_symbol_H-M      'A 1 2/a 1'
_cod_original_formula_sum        'Ca Ti Si O5'
_cod_database_code               9000511
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2-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 0.25000 0.41870 0.25000 0.02292
Ti 0.50000 0.25000 0.75000 0.01330
Si 0.75000 0.43310 0.25000 0.00785
O1 0.75000 0.31970 0.75000 0.01343
O2 0.91040 0.31600 0.43420 0.01330
O3 0.38200 0.46000 0.64670 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000522
