#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001569.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_9001569
loop_
_publ_author_name
'Oberti, R.'
'Ungaretti, L.'
'Tlili, A.'
'Smith, D. C.'
'Robert, J.-L.'
_publ_section_title
;
 The crystal structure of preiswerkite
 Sample: KP9
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1290
_journal_page_last               1298
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al3.15 H2 Mg1.85 Na0.85 O12 Si2'
_chemical_name_mineral           Preiswerkite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.27
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.225
_cell_length_b                   9.050
_cell_length_c                   9.791
_cell_volume                     455.562
_database_code_amcsd             0001620
_exptl_crystal_density_diffrn    2.914
_cod_original_formula_sum        'Si2 Al3.15 Mg1.85 Na.85 O12 H2'
_cod_database_code               9001569
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
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
SiT 0.57090 0.16660 0.21260 0.50000 ? Si 0
AlT 0.57090 0.16660 0.21260 0.50000 ? Al 0
Mg1 0.00000 0.50000 0.50000 0.85000 ? Mg 0
Al1 0.00000 0.50000 0.50000 0.15000 ? Al 0
Mg2 0.00000 0.82910 0.50000 0.50000 ? Mg 0
Al2 0.00000 0.82910 0.50000 0.50000 ? Al 0
Na 0.00000 0.00000 0.00000 0.85000 ? Na 0
O1 0.85460 0.19710 0.15930 1.00000 ? O 0
O2 0.44870 0.00000 0.15980 1.00000 ? O 0
O3 0.62850 0.16850 0.39180 1.00000 ? O 0
O-h4 0.13350 0.00000 0.39700 1.00000 ? O 0
H 0.07490 0.00000 0.30420 1.00000 0.01267 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:39:48+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:02+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001620
