#------------------------------------------------------------------------------
#$Date: 2023-05-28 14:36:49 +0100 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007676.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_9007676
loop_
_publ_author_name
'Tarling, S. E.'
'Barnes, P.'
'Klinowski, J.'
_publ_section_title
;
 The structure and Si,Al distribution of the ultramarines
 Note: disordered synthetic counterpart to lazurite
 Note: occupancies changed to match formula
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              128
_journal_page_last               135
_journal_paper_doi               10.1107/S0108768187011698
_journal_volume                  44
_journal_year                    1988
_chemical_formula_structural     Na7.5Si6Al6O24S4.5*.5D2O
_chemical_formula_sum            'Al1.5 H4 Na1.875 O6.125 S1.125 Si1.5'
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0338
_cell_length_b                   9.0338
_cell_length_c                   9.0338
_cell_volume                     737.244
_database_code_amcsd             0009825
_exptl_crystal_density_diffrn    2.377
_cod_original_formula_sum        'Na1.875 (Si1.5 Al1.5) O6.125 S1.125 H4'
_cod_database_code               9007676
_amcsd_formula_title             Na7.5Si6Al6O24S4.5*.5D2O
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-z,x,-y
1/2-z,1/2+x,1/2-y
-y,z,-x
1/2-y,1/2+z,1/2-x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,y
1/2+x,1/2+z,1/2+y
z,y,x
1/2+z,1/2+y,1/2+x
y,x,z
1/2+y,1/2+x,1/2+z
-z,-x,y
1/2-z,1/2-x,1/2+y
-y,-z,x
1/2-y,1/2-z,1/2+x
-x,-y,z
1/2-x,1/2-y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,z,-y
1/2-x,1/2+z,1/2-y
-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,y
1/2-x,1/2-z,1/2+y
-z,-y,x
1/2-z,1/2-y,1/2+x
-y,-x,z
1/2-y,1/2-x,1/2+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Na 0.18200 0.18200 0.18200 0.93750 0.24950 Na 0
Si 0.25000 0.50000 0.00000 0.50000 0.00633 Si 0
Al 0.25000 0.50000 0.00000 0.50000 0.00633 Al 0
O1 0.35000 0.35000 0.01800 1.00000 0.05319 O 0
S 0.07900 0.00000 0.00000 0.37500 0.31030 S 0
WatD 0.18200 0.18200 0.18200 0.06250 0.14692 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
;
2023-05-23T09:16:21+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 0009825