#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007589.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_9007589
loop_
_publ_author_name
'Merlino, S.'
_publ_section_title
;
 The crystal structure of wenkite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1262
_journal_page_last               1266
_journal_paper_doi               10.1107/S056774087400464X
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        'Candoglia, Italy'
_chemical_formula_sum            'Al9 Ba3.5 Ca5.5 H2 K0.5 Na0.5 O55 S3 Si11'
_chemical_name_mineral           Wenkite
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.511
_cell_length_b                   13.511
_cell_length_c                   7.462
_cell_volume                     1179.671
_database_code_amcsd             0009505
_exptl_crystal_density_diffrn    3.184
_cod_original_formula_sum        '(Ba3.5 K.5) (Ca5.5 Na.5) Si11 Al9 S3 O55 H2'
_cod_database_code               9007589
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
-x+y,-x,-z
y,x,-z
-y,x-y,z
x-y,-y,z
x,y,-z
-x,-x+y,-z
-x+y,-x,z
y,x,z
-y,x-y,-z
x-y,-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
Ba1 0.00000 0.00000 0.50000 0.87500 ? Ba 0
K1 0.00000 0.00000 0.50000 0.12500 ? K 0
Ba2 0.39320 0.00000 0.50000 0.87500 ? Ba 0
K2 0.39320 0.00000 0.50000 0.12500 ? K 0
Ca1 0.49880 0.27430 0.00000 0.91670 ? Ca 0
Na1 0.49880 0.27430 0.00000 0.08330 ? Na 0
Si1 0.26660 0.13360 0.21780 0.60000 0.01013 Si 0
Al1 0.26660 0.13360 0.21780 0.40000 0.01013 Al 0
Si2 0.43800 0.30080 0.50000 0.56000 0.00507 Si 0
Al2 0.43800 0.30080 0.50000 0.44000 0.00507 Al 0
Si3 0.66667 0.33333 0.39700 0.11000 0.00507 Si 0
Al3 0.66667 0.33333 0.39700 0.39000 0.00507 Al 0
S 0.52000 0.52000 0.00000 1.00000 0.01646 S 0
O1 0.29600 0.14500 0.00000 1.00000 0.00253 O 0
O2 0.39200 0.21500 0.31700 1.00000 0.01773 O 0
O3 0.21600 0.00000 0.29400 1.00000 0.01013 O 0
O4 0.17000 0.17000 0.27500 1.00000 0.01267 O 0
O5 0.39900 0.39900 0.50000 1.00000 0.02786 O 0
O6 0.58000 0.37800 0.50000 1.00000 0.01646 O 0
O7 0.66667 0.33333 0.17000 0.50000 0.03800 O 0
O-H7 0.66667 0.33333 0.17000 0.50000 0.03800 O 1
O8 0.42100 0.40200 -0.04900 0.25000 0.01140 O 0
O9 0.49200 0.60600 0.07400 0.25000 0.03293 O 0
O10 0.59900 0.55300 -0.15800 0.25000 0.02026 O 0
O11 0.59100 0.49900 0.15400 0.25000 0.03673 O 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
;
2023-05-21T08:53:08+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 0009505
