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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004921.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_9004921
_chemical_name 'Titanite'
loop_
_publ_author_name
'Liferovich R P'
'Mitchell R H'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 43
_journal_year 2005
_journal_page_first 795
_journal_page_last 812
_publ_section_title
;
 Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
 from Khibina, Russia, and crystal-structure data for synthetic analogues
 Locality: Khibina, Russia
;
_chemical_formula_sum 'Ca.85 Na.14 (Ti.7 Nb.15 Zr.15) Si O5'
_cell_length_a 7.1276
_cell_length_b 8.7541
_cell_length_c 6.6031
_cell_angle_alpha 90
_cell_angle_beta 113.847
_cell_angle_gamma 90
_cell_volume 376.832
_symmetry_space_group_name_H-M 'A 1 2/a 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
CaX   0.25000   0.16890   0.00000   0.85000   0.01874
NaX   0.25000   0.16890   0.00000   0.14000   0.01874
TiY   0.50000   0.00000   0.50000   0.70000   0.01191
NbY   0.50000   0.00000   0.50000   0.15000   0.01191
ZrY   0.50000   0.00000   0.50000   0.15000   0.01191
Si   0.75000   0.18200   0.00000   1.00000   0.00608
O1   0.75000   0.06690   0.50000   1.00000   0.00912
O2   0.91080   0.07030   0.18020   1.00000   0.00912
O3   0.38100   0.21500   0.39870   1.00000   0.00912