data_global
_chemical_name_mineral 'Sitinakite'
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'
_journal_name_full 'Chemistry of Materials'
_journal_volume 22 
_journal_year 2010
_journal_page_first 4222
_journal_page_last 4231
_publ_section_title
;
 Structure and phase transformations in the titanosilicate, sitinakite.
 The importance of water
 Note: T = 298 K with neutron
;
_database_code_amcsd 0012223
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na3 Ti2 Si O10 D4'
_cell_length_a 7.8099
_cell_length_b 7.8099
_cell_length_c 11.956
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 729.251
_exptl_crystal_density_diffrn      3.287
_symmetry_space_group_name_H-M 'P 42/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x,1/2-z'
  '-y,x,1/2+z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x,1/2-z'
  'y,-x,1/2+z'
  '-x,y,1/2+z'
  'x,-y,1/2-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   0.00000   0.50000   0.50000   0.08866
Na2   0.27000   0.27000   0.00000   0.03800
Na3   0.50000   0.50000   0.38000   0.03800
Ti   0.14700   0.14700   0.16000   0.02153
Si   0.00000   0.50000   0.25000   0.03293
O1   0.12700   0.38400   0.17100   0.01140
O2   0.10900   0.10900   0.32700   0.01140
O4   0.14700   0.14700   0.00000   0.01140
O(W1)   0.29400   0.29400   0.50000   0.11399
O(W2)   0.43900   0.43900   0.33300   0.03800
D(W1)   0.21700   0.21700   0.44500   0.07852
D(W2)   0.43900   0.43900   0.12400   0.07599