#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009891.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_9009891
loop_
_publ_author_name
'Templeton, L. K.'
'Templeton, D. H.'
'Zalkin, A.'
_publ_section_title
;
 Crystal structure of monoclinic sulfur
 Note: this is known as the beta phase of sulfur
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1999
_journal_page_last               2001
_journal_paper_doi               10.1021/ic50162a059
_journal_volume                  15
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            S8
_chemical_name_common            Sulfur-(beta)
_chemical_name_mineral           Sulphur
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.92
_cell_angle_gamma                90
_cell_length_a                   10.926
_cell_length_b                   10.855
_cell_length_c                   10.790
_cell_formula_units_Z            6
_cell_volume                     1272.888
_database_code_amcsd             0012682
_exptl_crystal_density_diffrn    2.008
_cod_original_formula_sum        S.75
_cod_database_code               9009891
loop_
_space_group_symop_operation_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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 59726
2 AMCSD 0012682
