#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:53:23 +0200 (Sat 08 de Jul de 2023) $
#$Revision: 285096 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/13/9001308.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_9001308
loop_
_publ_author_name
'Rouse, R. C.'
'Dunn, P. J.'
'Grice, J. D.'
'Schlenker, J. L.'
'Higgins, J. B.'
_publ_section_title
;Montesommaite, (K,Na)9Al9Si23O64.10H2O, a new zeolite related to merlinoite
 and the gismondine group
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1415
_journal_page_last               1420
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Al0.58 H0.668 K O6.25 Si1.42'
_chemical_name_mineral           Montesommaite
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.141
_cell_length_b                   7.141
_cell_length_c                   17.307
_cell_volume                     882.551
_cell_formula_units_Z            8
_database_code_amcsd             0001338
_exptl_crystal_density_diffrn    2.940
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'K (Al.58 Si1.42) O6.25 H.668'
_cod_database_code               9001308
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,1/4+z
3/4-y,1/4-x,3/4+z
1/4+y,3/4+x,1/4-z
3/4+y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,1/2+z
+x,1/2-y,+z
1/2-x,y,1/2-z
-x,1/2+y,-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,3/4+z
3/4+y,3/4+x,1/4+z
1/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.00000 0.50000 1.00000 0.02500 K 0
Al 0.00000 0.46300 0.09000 0.29000 0.00500 Al 0
Si 0.00000 0.46300 0.09000 0.71000 0.00500 Si 0
O1 0.00000 0.25000 0.11600 1.00000 0.01500 O 0
O2 0.18570 0.43600 0.87500 1.00000 0.01500 O 0
O3 0.00000 0.00000 0.00000 1.00000 0.01500 O 0
Wat 0.00000 0.25000 0.34200 0.25000 0.01500 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
;
2023-05-23T09:19:04+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 0001338
