#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009549.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_9009549
loop_
_publ_author_name
'Ilyushin, G. D.'
'Voronkov, A. A.'
'Ilyukhin, V. V.'
'Nevskii, N. N.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of natural monoclinic catapleiite, Na2ZrSi3O9*2H2O
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              623
_journal_page_last               627
_journal_volume                  260
_journal_year                    1981
_chemical_formula_sum            'H4 Na2 O11 Si3 Zr'
_chemical_name_mineral           Catapleiite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                147.46
_cell_formula_units_Z            8
_cell_length_a                   23.917
_cell_length_b                   20.148
_cell_length_c                   7.432
_cell_volume                     1926.355
_database_code_amcsd             0012471
_exptl_crystal_density_diffrn    2.769
_cod_original_formula_sum        'Na2 Zr Si3 O11 H4'
_cod_database_code               9009549
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.00000 0.00000 0.50000 0.66670 Na 0
Na2 0.25000 0.00000 0.25000 0.66670 Na 0
Na3 0.25000 0.00000 0.75000 0.66670 Na 0
Na4 0.00000 0.25000 0.50590 0.66670 Na 0
Na5 0.25310 0.25500 0.75680 0.66670 Na 0
Zr1 0.00000 0.00000 0.00000 1.00000 Zr 0
Zr2 0.00000 0.25000 0.00740 1.00000 Zr 0
Si1 0.09760 0.22210 0.29960 1.00000 Si 0
Si2 0.09950 0.22520 0.70770 1.00000 Si 0
Si3 0.19720 0.57230 0.99850 1.00000 Si 0
O1 0.36610 0.92330 0.49120 1.00000 O 0
O2 0.36660 0.05860 0.51000 1.00000 O 0
O3 0.04930 0.17470 0.50450 1.00000 O 0
O4 0.07110 0.12850 0.80270 1.00000 O 0
O5 0.06410 0.25580 0.80580 1.00000 O 0
O6 0.22650 0.35440 0.67790 1.00000 O 0
O7 0.06200 0.12030 0.20200 1.00000 O 0
O8 0.06900 0.26250 0.20620 1.00000 O 0
O9 0.22390 0.34550 0.32620 1.00000 O 0
Wat1 0.33150 0.03620 0.00780 1.00000 O 2
Wat2 0.33710 0.88160 0.99080 1.00000 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
;
2023-05-23T09:19:36+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 0012471
