#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011320.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_9011320
loop_
_publ_author_name
'David, W. I. F.'
'Ibberson, R. M.'
'Cox, S. F. J.'
'Wood, P. T.'
_publ_section_title
;Order-disorder transition in monoclinic sulfur: a precise structural study by
 high-resolution neutron powder diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              953
_journal_page_last               959
_journal_paper_doi               10.1107/S0108768106039309
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            S8
_chemical_name_mineral           Beta-sulfur
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.7460
_cell_angle_gamma                90
_cell_length_a                   10.8125
_cell_length_b                   10.7232
_cell_length_c                   10.6883
_cell_formula_units_Z            6
_cell_volume                     1233.024
_cod_data_source_file            09089.cif
_cod_data_source_block           global
_cod_original_formula_sum        S.75
_cod_database_code               9011320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
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
S1 0.22640 0.52670 0.03640 1.00000 0.02260
S2 0.14380 0.35470 0.01300 1.00000 0.02260
S3 0.24790 0.25150 -0.09960 1.00000 0.02260
S4 0.36060 0.13720 0.01560 1.00000 0.02260
S5 0.53280 0.21900 0.03990 1.00000 0.02260
S6 0.54680 0.30830 0.21030 1.00000 0.02260
S7 0.51140 0.49370 0.17600 1.00000 0.02260
S8 0.33040 0.52600 0.20800 1.00000 0.02260
S9 -0.23980 -0.53180 -0.02180 1.00000 0.02260
S10 -0.16010 -0.35910 0.00470 1.00000 0.02260
S11 -0.27000 -0.25740 0.11250 1.00000 0.02260
S12 -0.37990 -0.14420 -0.00650 1.00000 0.02260
S13 -0.55080 -0.22790 -0.03780 1.00000 0.02260
S14 -0.55720 -0.31730 -0.20810 1.00000 0.02260
S15 -0.52060 -0.50250 -0.17240 1.00000 0.02260
S16 -0.33700 -0.53240 -0.19660 1.00000 0.02260
S17A 0.17680 -0.11260 0.08370 0.94100 0.02670
S17B -0.17680 0.11260 -0.08370 0.05900 0.02670
S18A 0.04790 -0.07480 0.20690 0.94100 0.02670
S18B -0.04790 0.07480 -0.20690 0.05900 0.02670
S19A 0.00420 0.11090 0.18960 0.94100 0.02670
S19B -0.00420 -0.11090 -0.18960 0.05900 0.02670
S20A -0.16010 0.12430 0.07660 0.94100 0.02670
S20B 0.16010 -0.12430 -0.07660 0.05900 0.02670
S21A -0.11750 0.16910 -0.10060 0.94100 0.02670
S21B 0.11750 -0.16910 0.10060 0.05900 0.02670
S22A -0.12420 0.00740 -0.20370 0.94100 0.02670
S22B 0.12420 -0.00740 0.20370 0.05900 0.02670
S23A 0.05500 -0.05450 -0.20680 0.94100 0.02670
S23B -0.05500 0.05450 0.20680 0.05900 0.02670
S24A 0.08400 -0.19180 -0.07330 0.94100 0.02670
S24B -0.08400 0.19180 0.07330 0.05900 0.02670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 59726
_cod_duplicate_entry 2100718
