#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004337.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_9004337
loop_
_publ_author_name
'Ercit, T. S.'
'Van Velthuizen, J.'
_publ_section_title
;Gaultite, a new zeolite-like mineral species from Mont Saint-Hilaire, Quebec,
 and its crystal structure Locality: Mont Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              855
_journal_page_last               863
_journal_volume                  32
_journal_year                    1994
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'H8 Na4 O24 Si7 Zn2'
_chemical_name_mineral           Gaultite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.231
_cell_length_b                   39.91
_cell_length_c                   10.339
_cell_volume                     4221.612
_database_code_amcsd             0005410
_exptl_crystal_density_diffrn    2.553
_cod_original_formula_sum        'Zn2 Si7 Na4 O24 H8'
_cod_database_code               9004337
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,1/2+y,1/2+z
1/4+x,1/4+y,1/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+x,3/4+y,3/4-z
1/4+x,1/4-y,1/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+x,3/4-y,3/4+z
1/2+x,-y,1/2-z
+x,-y,-z
+x,1/2-y,1/2-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
Zn 0.25000 0.05464 0.33774 1.00000 ? Zn 0
Si1 0.28100 0.16421 0.09090 1.00000 ? Si 0
Si2 0.24610 0.09015 0.05540 1.00000 ? Si 0
Si3 0.53550 0.07200 0.04390 1.00000 ? Si 0
Si4 0.60580 0.00000 0.00000 1.00000 ? Si 0
Na1 0.04450 0.12519 0.30030 1.00000 ? Na 0
Na2*1 0.32750 0.23960 0.05610 0.50000 ? Na 0
Na2*2 0.36220 0.25340 0.08710 0.50000 ? Na 0
O1 0.50820 0.03154 0.03550 1.00000 ? O 0
O2 0.39930 0.09110 0.01160 1.00000 ? O 0
O3 0.21050 0.12776 0.11130 1.00000 ? O 0
O4 0.57720 0.08149 0.19140 1.00000 ? O 0
O5 0.41740 0.16520 0.17080 1.00000 ? O 0
O6 0.14660 0.08424 0.44800 1.00000 ? O 0
O7 0.21410 0.06228 0.15680 1.00000 ? O 0
O8 0.19140 0.00868 0.37400 1.00000 ? O 0
O9 0.18610 0.19363 0.13280 1.00000 ? O 0
OW1 0.13470 0.16020 0.46210 1.00000 ? O 0
OW2 0.16930 0.27680 0.12960 1.00000 ? O 0
OW3 0.48310 0.25170 0.22100 1.00000 0.03320 O 0
H1 0.14600 0.18000 0.44500 1.00000 0.01000 H 0
H2 0.07000 0.16000 0.51100 1.00000 0.01000 H 0
H3 0.08500 0.26900 0.14400 1.00000 0.01000 H 0
H4 0.18000 0.28700 0.20400 1.00000 0.01000 H 0
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
;
2023-05-10T18:48:57+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:10+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na2*'  converted to 'Na2*1'
duplicated label 'Na2*' at index 7 converted to 'Na2*2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005410
