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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/64/9006455.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_9006455
loop_
_publ_author_name
'Leinenweber, K.'
'Grzechnik, A.'
'Voorhees, M.'
'Navrotsky, A.'
'Yao, A.'
'McMillan, P. F.'
_publ_section_title
;
 Structural variations in Ca(TixSi1-x)O3 perovskites (1>x>0.65)
 and the ordered phase Ca2TiSiO6
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              528
_journal_page_last               534
_journal_paper_doi               10.1007/s002690050068
_journal_volume                  24
_journal_year                    1997
_chemical_formula_sum            'Ca2 O6 Si Ti'
_chemical_name_mineral           Perovskite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.410
_cell_length_b                   7.410
_cell_length_c                   7.410
_cell_formula_units_Z            4
_cell_volume                     406.869
_database_code_amcsd             0008037
_exptl_crystal_density_diffrn    4.116
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Ca2 Ti Si O6'
_cod_database_code               9006455
_amcsd_formula_title             Ca2TiSiO6
loop_
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.25000 0.25000 0.25000
Ti 0.00000 0.00000 0.00000
Si 0.50000 0.00000 0.00000
O 0.25000 0.00000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008037
