#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002373.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_9002373
loop_
_publ_author_name
'Scheuermann, P.'
'Kutoglu, A.'
'Schosnig, M.'
'Hoffer, E.'
_publ_section_title
;
 Structure and stability of the high-pressure phase, Ca3TiSi2(Al,Ti,Si)3O14
;
_journal_name_full               'American Mineralogist'
_journal_page_first              784
_journal_page_last               791
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al2.001 Ca3 O14 Si2.498 Ti1.501'
_chemical_name_mineral           Ca3TiSi2(Al,Ti,Si)3O14
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.943
_cell_length_b                   7.943
_cell_length_c                   4.930
_cell_volume                     269.368
_exptl_crystal_density_diffrn    3.330
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2456'
_[local]_cod_chemical_formula_sum_orig 'Si2.498 Al2.001 Ti1.501 Ca3 O14'
_cod_database_code               9002373
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
SiT1 0.33333 0.66667 0.46310 1.00000
AlT2 0.75860 0.00000 0.50000 0.66700
TiT2 0.75860 0.00000 0.50000 0.16700
SiT2 0.75860 0.00000 0.50000 0.16600
Ti 0.00000 0.00000 0.00000 1.00000
Ca 0.42400 0.00000 0.00000 1.00000
O1 0.68660 0.15570 0.67160 1.00000
O2 0.22300 0.08490 0.24130 1.00000
O3 0.33333 0.66667 0.78790 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
SiT1 0.00810 0.00810 0.00620 0.00410 0.00000 0.00000
AlT2 0.01490 0.01080 0.00790 0.00540 0.00060 0.00110
TiT2 0.01490 0.01080 0.00790 0.00540 0.00060 0.00110
SiT2 0.01490 0.01080 0.00790 0.00540 0.00060 0.00110
Ti 0.01600 0.01600 0.01220 0.00800 0.00000 0.00000
Ca 0.01310 0.01400 0.01100 0.00700 0.00000 0.00010
O1 0.01560 0.01320 0.01090 0.00820 0.00250 0.00120
O2 0.02220 0.02660 0.02310 0.01540 -0.00770 -0.00750
O3 0.01540 0.01540 0.00770 0.00770 0.00000 0.00000