#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/11/9011189.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_9011189
loop_
_publ_author_name
'Nyman, H.'
'O'Keeffe M'
'Bovin, J. O.'
_publ_section_title
;
 Sodium titanium silicate, Na2TiSiO5
 Note: anisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              905
_journal_page_last               906
_journal_paper_doi               10.1107/S0567740878014594
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Na2 O5 Si Ti'
_chemical_name_mineral           Natisite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.480
_cell_length_b                   6.480
_cell_length_c                   5.107
_cell_formula_units_Z            2
_cell_volume                     214.445
_database_code_amcsd             0009628
_exptl_crystal_density_diffrn    3.127
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Na2 Ti Si O5'
_cod_database_code               9011189
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,x,-z
y,-x,-z
1/2-y,1/2+x,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,-x,-z
-y,x,-z
1/2+y,1/2-x,z
-x,y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,-z
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
Na 0.00520 0.00520 0.01100 -0.00080 -0.00260 0.00260
Ti 0.00080 0.00080 0.00500 0.00000 0.00000 0.00000
Si 0.00030 0.00030 0.00520 0.00000 0.00000 0.00000
O1 0.00230 0.00230 0.00790 0.00000 0.00000 -0.00050
O2 0.00410 0.00410 0.00880 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na 0.25000 0.25000 0.50000
Ti 0.50000 0.00000 0.93430
Si 0.00000 0.00000 0.00000
O1 0.00000 0.20710 0.18310
O2 0.50000 0.00000 -0.73380
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009628
