#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010801.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_9010801
loop_
_publ_author_name
'Cadoni, M.'
'Ferraris, G.'
_publ_section_title
;
 Microporous titanosilicates - synthesis and structural characterization of
 a new orthorhombic-type labuntsovite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              217
_journal_page_last               222
_journal_paper_doi               10.1127/0935-1221/2007/0019-1717
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'H6.7 Na1.33 O9.57 Si2 Ti'
_chemical_name_mineral           Labuntsovite
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.278
_cell_length_b                   14.134
_cell_length_c                   7.118
_cell_volume                     732.209
_database_code_amcsd             0007215
_exptl_crystal_density_diffrn    2.671
_cod_original_formula_sum        'Na1.33 Ti Si2 O9.57 H6.7'
_cod_database_code               9010801
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2-x,1/2-y,z
-x,-y,-z
1/2-x,1/2-y,-z
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.28320 0.26590 0.00000 0.24000 0.02600 Na 0
Na2 -0.20810 0.00000 0.50000 0.68000 0.05700 Na 0
Na3 -0.44500 0.50000 0.00000 0.17000 0.00700 Na 0
Ti1 0.25000 0.25000 0.50000 1.00000 0.02000 Ti 0
Si1 0.00000 0.38880 0.22500 1.00000 0.01200 Si 0
O1 0.00000 0.38000 0.00000 1.00000 0.03700 O 0
O2 0.00000 0.50000 0.27630 1.00000 0.03900 O 0
O3 0.18370 0.34170 0.30410 1.00000 0.03400 O 0
O4 0.00000 0.20000 0.50000 1.00000 0.01700 O 0
Wat1 0.00000 0.00000 0.27100 0.87000 0.12800 O 2
Wat2 0.00000 0.12400 -0.17600 0.54000 0.02800 O 2
Wat3 0.06300 0.16110 0.00000 0.31000 0.03600 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:24+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007215
