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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003666.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_9003666
loop_
_publ_author_name
'Ellemann-Olesen R'
'Malcherek, T.'
_publ_section_title
;
 Temperature and composition dependence of structural phase transitions in
 Ca(TixZr1-x)OGeO4.
 Sample: Ti50, hi-T titanite structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              687
_journal_page_last               694
_journal_paper_doi               10.2138/am.2005.1767
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     Ca(Ti,Zr)OGeO4
_chemical_formula_sum            'Ca Ge O5 Ti0.507 Zr0.492'
_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                 113.351
_cell_angle_gamma                90
_cell_length_a                   7.25821
_cell_length_b                   9.01791
_cell_length_c                   6.72200
_cell_formula_units_Z            4
_cell_volume                     403.944
_database_code_amcsd             0003764
_exptl_crystal_density_diffrn    4.306
_cod_original_formula_sum        'Ca Ti.507 Zr.492 Ge O5'
_cod_database_code               9003666
_amcsd_formula_title             Ca(Ti,Zr)OGeO4
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
Ca 0.25000 0.67120 0.50000 1.00000 0.01400
Ti 0.50000 0.50000 0.00000 0.50700 0.01000
Zr 0.50000 0.50000 0.00000 0.49200 0.01000
Ge 0.75000 0.68160 0.50000 1.00000 0.01300
O1 0.75000 0.56950 0.00000 1.00000 0.00900
O2 0.91940 0.55390 0.67950 1.00000 0.00900
O3 0.39920 0.72040 0.89660 1.00000 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003764
