#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002373
_chemical_name 'Ca3TiSi2(Al,Ti,Si)3O14'
loop_
_publ_author_name
'Scheuermann P'
'Kutoglu A'
'Schosnig M'
'Hoffer E'
_journal_name_full "American Mineralogist"
_journal_volume 85
_journal_year 2000
_journal_page_first 784
_journal_page_last 791
_publ_section_title
;
 Structure and stability of the high-pressure phase, Ca3TiSi2(Al,Ti,Si)3O14
;
_chemical_formula_sum 'Si2.498 Al2.001 Ti1.501 Ca3 O14'
_cell_length_a 7.943
_cell_length_b 7.943
_cell_length_c 4.930
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 269.368
_symmetry_space_group_name_H-M 'P 3 2 1'
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