#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004176.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_9004176
loop_
_publ_author_name
'Chao, G. Y.'
_publ_section_title
;
 The crystal structure of gaidonnayite Na2ZrSi3O9.2H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              11
_journal_page_last               15
_journal_volume                  23
_journal_year                    1985
_chemical_compound_source        'Mont St. Hilaire, Quebec, Canada'
_chemical_formula_sum            'H4 Na2 O11 Si3 Zr'
_chemical_name_mineral           Gaidonnayite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.740
_cell_length_b                   12.820
_cell_length_c                   6.691
_cell_volume                     1007.041
_database_code_amcsd             0005201
_exptl_crystal_density_diffrn    2.648
_cod_original_formula_sum        'Na2 Zr Si3 O11 H4'
_cod_database_code               9004176
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2+x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.74660 0.15670 0.43070 Na 0
Na2 -0.00410 0.38760 0.33160 Na 0
Zr 0.25000 0.05310 0.15100 Zr 0
Si1 0.28090 0.28830 0.39270 Si 0
Si2 0.49810 0.41800 0.39110 Si 0
Si3 0.71440 0.39180 0.15010 Si 0
O1 0.21160 0.39520 0.36440 O 0
O2 0.41730 0.31550 0.41860 O 0
O3 0.74170 0.26990 0.10170 O 0
O4 0.26540 0.20960 0.20650 O 0
O5 0.42250 0.01940 0.15620 O 0
O6 0.57590 0.39400 0.19600 O 0
O7 0.07430 0.07060 0.08980 O 0
O8 0.23980 0.03610 0.45830 O 0
O9 0.78170 0.42580 0.34740 O 0
Wat1 0.53970 0.13260 0.47390 O 2
Wat2 0.95580 0.19910 0.38210 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:44+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 0005201
