#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008221.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_9008221
loop_
_publ_author_name
'Wenk, H. R.'
_publ_section_title
;
 The structure of wenkite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              113
_journal_page_last               126
_journal_volume                  137
_journal_year                    1973
_chemical_compound_source        'Cava Mergozzoni, Candoglia, Norvara, Italy'
_chemical_formula_sum            'Al13.018 Ba3.96 Ca4.92 H4 O51.74 S3 Si6.982'
_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                   13.515
_cell_length_b                   13.515
_cell_length_c                   7.465
_cell_volume                     1180.844
_database_code_amcsd             0010743
_exptl_crystal_density_diffrn    3.117
_cod_original_formula_sum        'Ba3.96 Ca4.92 Al13.018 Si6.982 O51.74 S3 H4'
_cod_database_code               9008221
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 0.01500 0.48000 0.01520 Ba 0
Ba2 0.39270 0.00000 0.02120 0.50000 0.01330 Ba 0
Ca 0.22430 -0.27530 0.48800 0.41000 0.02280 Ca 0
Al1 0.13780 -0.30060 0.00000 0.65100 0.00849 Al 0
Si1 0.13780 -0.30060 0.00000 0.34900 0.00849 Si 0
Al2 0.33333 -0.33333 0.10300 0.32500 0.00507 Al 0
Si2 0.33333 -0.33333 0.10300 0.17500 0.00507 Si 0
Al3 0.13330 -0.13350 0.28200 0.65100 0.00950 Al 0
Si3 0.13330 -0.13350 0.28200 0.34900 0.00950 Si 0
O1 0.00000 -0.40000 0.00000 1.00000 0.02406 O 0
O2 0.20700 -0.37600 0.00000 1.00000 0.01773 O 0
O3 0.21600 0.00000 0.20800 1.00000 0.01773 O 0
O4 0.17900 -0.21500 0.18200 1.00000 0.02280 O 0
O5 0.00000 -0.17100 0.21900 1.00000 0.01900 O 0
O-H6 0.33333 0.66667 0.32000 0.50000 0.01267 O 1
O7 0.15000 -0.14400 0.50000 1.00000 0.01646 O 0
S1 0.48310 0.00000 0.50000 1.00000 0.01900 S 0
O8 0.43000 0.00000 0.32700 0.50000 0.08739 O 0
O9 0.49300 -0.40600 0.39400 0.50000 0.07346 O 0
O10 0.00000 -0.40800 0.50000 0.50000 0.06333 O 0
Wat 0.00000 0.00000 0.50000 0.24000 ? 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
;
2023-05-18T11:39:58+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 0010743
