#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/73/9007339.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_9007339
loop_
_publ_author_name
'Liferovich, R. P.'
'Mitchell, R. H.'
_publ_section_title
;
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              40
_journal_page_last               51
_journal_paper_doi               10.1007/s00269-004-0441-8
_journal_volume                  32
_journal_year                    2005
_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                 113.797
_cell_angle_gamma                90
_cell_length_a                   7.0599
_cell_length_b                   8.7156
_cell_length_c                   6.5597
_cell_formula_units_Z            4
_cell_volume                     369.311
_database_code_amcsd             0008932
_exptl_crystal_density_diffrn    3.526
_cod_original_formula_sum        'Ca Ti Si O5'
_cod_database_code               9007339
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
CaX 0.23330 0.41870 0.25140 0.01292
TiY 0.50230 0.25040 0.74910 0.01039
Si 0.74460 0.43150 0.25050 0.00481
O1 0.73420 0.31940 0.74490 0.00937
O2 0.90750 0.31610 0.42950 0.00937
O3 0.08940 0.18190 0.06640 0.00937
O4 0.37870 0.46050 0.64570 0.00937
O5 0.61470 0.03740 0.84650 0.00937
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008932
