data_global
_chemical_name_mineral 'Clinosulphur'
loop_
_publ_author_name
'David W I F'
'Ibberson R M'
'Cox S F J'
'Wood P T'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 62 
_journal_year 2006
_journal_page_first 953
_journal_page_last 959
_publ_section_title
;
 Order-disorder transition in monoclinic sulfur: a precise structural study by
 high-resolution neutron powder diffraction
;
_database_code_amcsd 0009945
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'S.75'
_cell_length_a 10.8125
_cell_length_b 10.7232
_cell_length_c 10.6883
_cell_angle_alpha 90
_cell_angle_beta 95.7460
_cell_angle_gamma 90
_cell_volume 1233.024
_exptl_crystal_density_diffrn      2.073
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_space_group_symop_operation_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