#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/43/9014369.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_9014369
loop_
_publ_author_name
'Thorogood, G. J.'
'Kennedy, B. J.'
'Griffith, C. S.'
'Elcombe, M. E.'
'Avdeev, M.'
'Hanna, J. V.'
'Thorogood, S. K.'
'Luca, V.'
_publ_section_title
;
 Structure and phase transformations in the titanosilicate, sitinakite.
 The importance of water
 Note: T = 573 K dehydrated sample
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4222
_journal_page_last               4231
_journal_paper_doi               10.1021/cm100727h
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na11 O14 Si4 Ti4'
_chemical_name_mineral           Sitinakite
_space_group_IT_number           135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.6772
_cell_length_b                   10.6772
_cell_length_c                   11.8850
_cell_formula_units_Z            4
_cell_volume                     1354.921
_database_code_amcsd             0012224
_exptl_crystal_density_diffrn    3.827
_cod_original_formula_sum        'Na11 Ti4 Si4 O14'
_cod_database_code               9014369
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
y,-x,1/2-z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,x,1/2-z
y,-x,1/2+z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.71700 -0.19900 0.00000 0.03293
Na2 0.64800 0.25800 0.00000 0.01646
Na3 0.58500 0.12100 0.18900 0.01900
Na4 0.47500 0.91700 0.00000 0.03800
Na5 0.50000 0.00000 0.25000 0.07599
Ti 0.85990 0.03290 0.15600 0.00899
Si 0.31100 0.19800 0.25000 0.01900
O1 0.85300 0.01620 0.00000 0.00760
O2 0.71270 0.93500 0.18280 0.02280
O3 0.88590 0.02760 0.33200 0.02026
O4 0.78700 0.19830 0.15820 0.02406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012224
