#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011228.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_9011228
loop_
_publ_author_name
'Baur, W. H.'
'Ohta, T.'
_publ_section_title
;The Si5O16 pentamer in zunyite refined and empirical relations for individual
 silicon-oxygen bonds Locality: Quartzsite, Arizona, USA
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              390
_journal_page_last               401
_journal_paper_doi               10.1107/S0567740882003057
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'Quartzsite, Arizona, USA'
_chemical_formula_sum            'Al13 Cl F4 H14 O34 Si5'
_chemical_name_mineral           Zunyite
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.8654
_cell_length_b                   13.8654
_cell_length_c                   13.8654
_cell_formula_units_Z            4
_cell_volume                     2665.614
_database_code_amcsd             0009752
_exptl_crystal_density_diffrn    2.892
_cod_original_formula_sum        'Si5 Al13 O34 F4 Cl H14'
_cod_database_code               9011228
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
z,-y,-x
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
y,-x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,z,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
z,y,x
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
y,x,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
-z,-x,y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-y,-z,x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,z,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-z,y,-x
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-y,x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,-z,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-z,-y,x
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-y,-x,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,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
Si1 0.25000 0.25000 0.25000 1.00000 0.00393
Si2 0.11430 0.11430 0.11430 1.00000 0.00329
Al1 0.75000 0.75000 0.75000 1.00000 0.00317
Al2 0.08556 0.08556 0.76670 1.00000 0.00443
O1 0.82478 0.82478 0.82478 1.00000 0.00443
O2 0.18243 0.18243 0.18243 1.00000 0.01127
O3 0.27949 0.00000 0.00000 1.00000 0.00836
O4 0.17870 0.17870 0.54601 0.66667 0.00798
F4 0.17870 0.17870 0.54601 0.33333 0.00798
O5 0.13834 0.13834 0.00152 1.00000 0.00557
Cl 0.50000 0.50000 0.50000 1.00000 0.00975
H1a 0.22800 0.22800 0.53000 0.33333 0.16465
H1b 0.19000 0.19000 0.48000 0.33333 0.16465
H2 0.33600 0.00000 0.00000 1.00000 0.02406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009752
