#------------------------------------------------------------------------------
#$Date: 2013-05-05 15:21:46 +0100 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000281.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_9000281
loop_
_publ_author_name
'Louisnathan, S. J.'
'Gibbs, G. V.'
_publ_section_title
;
 Aluminium-silicon distribution in zunyite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1089
_journal_page_last               1108
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Al13 Cl F3.84 H14.16 O34.16 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                   13.860
_cell_length_b                   13.860
_cell_length_c                   13.860
_cell_volume                     2662.500
_exptl_crystal_density_diffrn    2.895
_[local]_cod_chemical_formula_sum_orig 'Si5 Al13 O34.16 H14.16 F3.84 Cl'
_cod_database_code               9000281
loop_
_symmetry_equiv_pos_as_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 0.00177
Al1 0.75000 0.75000 0.75000 1.00000 0.00329
Si2 0.11430 0.11430 0.11430 1.00000 0.00165
Al2 0.08540 0.08540 0.76690 1.00000 0.00393
O1 0.82500 0.82500 0.82500 1.00000 0.00583
O2 0.18220 0.18220 0.18220 1.00000 0.01013
O3 0.28000 0.00000 0.00000 1.00000 0.01001
H 0.32000 0.00000 0.00000 1.00000 0.05826
O-H4 0.17830 0.17830 0.54540 0.68000 0.00317
F4 0.17830 0.17830 0.54540 0.32000 0.00317
O5 0.13770 0.13770 0.00130 1.00000 0.00519
Cl 0.50000 0.50000 0.50000 1.00000 0.00798