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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004684.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_9004684
loop_
_publ_author_name
'Sokolova, E. V.'
'Hawthorne, F. C.'
_publ_section_title
;
 Reconsideration of the crystal structure of paranatisite and the crystal
 chemistry of [M2T2_12] sheets
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              947
_journal_page_last               960
_journal_paper_doi               10.2113/gscanmin.40.3.947
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Na4 O10 Si2 Ti3'
_chemical_name_mineral           Paranatisite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.181
_cell_length_b                   4.800
_cell_length_c                   9.811
_cell_formula_units_Z            2
_cell_volume                     432.359
_database_code_amcsd             0005777
_exptl_crystal_density_diffrn    3.470
_cod_original_formula_sum        'Ti3 Si2 Na4 O10'
_cod_database_code               9004684
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti(1) 0.00000 0.03420 0.45940 0.00570
Ti(2A) 0.50000 0.52480 0.17820 0.01200
Ti(2B) 0.50000 0.47770 0.24220 0.00600
Si(1) 0.24961 -0.00040 0.20950 0.00650
Na(1) -0.24955 0.49650 0.46140 0.01200
Na(2) 0.00000 0.49800 0.21380 0.01660
Na(3) 0.50000 0.09260 -0.04060 0.01290
O(1) 0.14610 0.14430 0.59340 0.01190
O(2) 0.64970 0.75220 0.27300 0.01240
O(3) 0.00000 -0.32020 0.46220 0.01280
O(4) 0.14690 0.14520 0.32290 0.01050
O(5) 0.35110 0.23940 0.13960 0.00930
O(6) 0.50000 -0.35330 0.01120 0.01450
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005777
