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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009938.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_9009938
loop_
_publ_author_name
'Saalfeld, H.'
'Depmeier, W.'
_publ_section_title
;
 Silicon-free compounds with sodalite structure
 Note: Very short S-O bondlength of 1.26 angstroms
;
_journal_name_full               'Kristall und Technik'
_journal_page_first              229
_journal_page_last               233
_journal_paper_doi               10.1002/crat.19720070125
_journal_volume                  7
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al6 Ca4 O16 S'
_chemical_name_mineral           Yeelimite
_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_length_a                   9.205
_cell_length_b                   9.205
_cell_length_c                   9.205
_cell_formula_units_Z            2
_cell_volume                     779.958
_database_code_amcsd             0014178
_exptl_crystal_density_diffrn    2.598
_cod_original_formula_sum        'Ca4 Al6 S O16'
_cod_database_code               9009938
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
Ca1 0.17000 0.17000 0.17000 0.50000
Ca2 0.24100 0.24100 0.24100 0.50000
Al 0.25000 0.50000 0.00000 1.00000
S 0.00000 0.00000 0.00000 1.00000
O1 0.16300 0.16300 0.44400 1.00000
O2 -0.07900 -0.07900 -0.07900 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014178
