#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017829.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_9017829
loop_
_publ_author_name
'Sokolova, E. V.'
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Khomyakov, A. P.'
_publ_section_title
;
 Crystal structure of a new mineral Na8Ti3.5O2(OH)2[SiO4]4 -
 a polymorphous modification of natisite
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              822
_journal_page_last               825
_journal_volume                  30
_journal_year                    1985
_chemical_compound_source
'Khibiny mountain range, Kolsky Peninsula, Russia'
_chemical_formula_sum            'H Na4 O10 Si2 Ti1.75'
_chemical_name_mineral           Paranatisite
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.827
_cell_length_b                   9.167
_cell_length_c                   4.799
_cell_volume                     432.314
_database_code_amcsd             0020476
_exptl_crystal_density_diffrn    3.018
_cod_data_source_file            inputs/fixed/downloads/20/20294.cif
_cod_data_source_block           20294
_cod_original_formula_sum        'Na4 Ti1.75 Si2 O10 H'
_cod_database_code               9017829
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
-x,y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,y,-z
1/2-x,-y,z
-x,-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
Na1 0.03542 0.02784 0.01013 0.00000 0.00000 0.00000
Na2 0.02784 0.01392 0.00760 0.00000 0.00506 0.00000
Na3 0.03796 0.02150 0.01519 0.00000 0.00000 0.00125
Ti1 0.09623 0.00000 0.00253 0.00000 -0.03925 0.00000
Ti2 0.00504 0.01137 0.01013 0.00000 0.00000 0.00000
Si 0.01140 0.00885 0.02025 0.00000 0.00000 0.00000
O2 0.01262 0.00507 0.01772 -0.00630 -0.00760 0.00000
O-H3 0.08229 0.00123 0.02533 0.00000 -0.02532 0.00000
O4 0.03038 0.01392 0.00126 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 0.25000 0.00000 0.40400 1.00000 0.02406
Na2 0.00000 0.50000 0.00000 1.00000 0.01520
Na3 0.25000 0.25200 0.99600 1.00000 0.02786
Ti1 0.00000 0.00000 0.00000 0.75000 0.02280
Ti2 0.25000 0.50000 0.53500 1.00000 0.00253
Si 0.00000 0.25100 0.50000 1.00000 0.01013
O1 0.61400 0.35500 0.35500 1.00000 0.01393
O2 0.43500 0.14800 0.25500 1.00000 0.01140
O-H3 0.30700 0.00000 0.87300 0.50000 0.02913
O4 0.25000 0.50000 0.17800 1.00000 0.01013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020476