#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009891
_chemical_name 'Sulfur'
loop_
_publ_author_name
'Templeton L K'
'Templeton D H'
'Zalkin A'
_journal_name_full "Inorganic Chemistry"
_journal_volume 15
_journal_year 1976
_journal_page_first 1999
_journal_page_last 2001
_publ_section_title
;
 Crystal structure of monoclinic sulfur
 Locality: synthetic
 Note: this is known as the beta phase of sulfur
;
_chemical_formula_sum 'S.75'
_cell_length_a 10.926
_cell_length_b 10.855
_cell_length_c 10.790
_cell_angle_alpha 90
_cell_angle_beta 95.92
_cell_angle_gamma 90
_cell_volume 1272.888
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1   0.23330   0.52510   0.02990   1.00000
S2   0.15380   0.35550   0.00700   1.00000
S3   0.25720   0.25230  -0.10220   1.00000
S4   0.37200   0.14390   0.01340   1.00000
S5   0.53980   0.22830   0.03810   1.00000
S6   0.55310   0.31540   0.20750   1.00000
S7   0.51330   0.49790   0.17800   1.00000
S8   0.33170   0.52460   0.20230   1.00000
S9   0.17830  -0.10830   0.08230   0.50000
S10   0.05050  -0.07100   0.20390   0.50000
S11   0.00740   0.11250   0.18800   0.50000
S12  -0.15530   0.12730   0.07900   0.50000
S13  -0.11990   0.17090  -0.09810   0.50000
S14  -0.12660   0.01050  -0.19660   0.50000
S15   0.05100  -0.04660  -0.20300   0.50000
S16   0.08990  -0.18220  -0.07430   0.50000