data_global
_chemical_name_mineral 'Sulphur'
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
 Note: this is known as the beta phase of sulfur
;
_database_code_amcsd 0012682
_chemical_compound_source 'Synthetic'
_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
_exptl_crystal_density_diffrn      2.008
_symmetry_space_group_name_H-M 'P 1 21/c 1'
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_
_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
S1 0.05953 0.04876 0.06193 0.00722 0.00215 0.00798
S2 0.04357 0.07447 0.07662 -0.01266 -0.00392 0.00785
S3 0.07460 0.05839 0.05142 -0.00874 -0.02267 -0.00405
S4 0.07701 0.03673 0.06358 -0.01039 -0.01469 0.00102
S5 0.05383 0.04901 0.04382 0.00544 0.00253 -0.00292
S6 0.05889 0.05167 0.03660 -0.00076 -0.01000 0.00304
S7 0.05725 0.04306 0.05307 -0.01190 0.00025 -0.00785
S8 0.06776 0.05674 0.04800 0.00063 0.01165 -0.01406
S9 0.04559 0.07092 0.11272 0.00380 -0.01900 0.00886
S10 0.09625 0.08485 0.06839 -0.00760 -0.01646 0.03547
S11 0.10259 0.07346 0.04813 -0.00253 -0.02280 -0.01013
S12 0.05826 0.07979 0.05826 0.00886 0.01520 -0.00127
S13 0.06459 0.05700 0.05446 0.00507 -0.00380 0.01520
S14 0.06206 0.09879 0.05193 0.00253 -0.01266 -0.01900
S15 0.06966 0.10259 0.07219 0.00000 0.02660 -0.01647
S16 0.05953 0.05319 0.12032 0.00253 0.00380 -0.01647