/usr/share/avogadro/crystals/elements/S6-Sulfur.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2011-06-11 06:04:15 +0000 (Sat, 11 Jun 2011) $
#$Revision: 20519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012361.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_9012361
loop_
_publ_author_name
'Steidel, J.'
'Pickardt, J.'
'Steudel, R.'
_publ_section_title
;
Redetermination of the crystal and molecular structure of cyclohexasulfur, S6
Locality: synthetic
Sample: at T = 183 K
;
_journal_name_full 'Zeitschrift fur Naturforschung B'
_journal_page_first 1554
_journal_page_last 1555
_journal_volume 33
_journal_year 1978
_chemical_formula_sum S6
_chemical_name_mineral Sulfur
_space_group_IT_number 148
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 10.766
_cell_length_b 10.766
_cell_length_c 4.225
_cell_volume 424.098
_diffrn_ambient_temperature 183
_exptl_crystal_density_diffrn 2.260
_[local]_cod_cif_authors_sg_H-M 'R -3'
_cod_database_code 9012361
_amcsd_database_code AMCSD#0013030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S 0.01060 0.01150 0.03130 0.00490 0.00220 0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S 0.19050 0.14750 0.39400
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