data_38147-ICSD
#©2011 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                38147
_audit_creation_date               1980/01/01
_audit_update_record               2006/04/01
_chemical_name_systematic          'Sulfur - Alpha'
_chemical_formula_structural       S8
_chemical_formula_sum              S8
_chemical_name_mineral             Sulphur
_publ_section_title
;
The crystal and molecular structure of orthorhombic sulphur
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1955 8 661 671 ACCRA9
_publ_author_name                  'Abrahams, S.C.'
_cell_length_a                     10.437(10)
_cell_length_b                     12.845(10)
_cell_length_c                     24.369(10)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       3266.99
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'F d d d Z'
_symmetry_Int_Tables_number        70
_refine_ls_R_factor_all            0.162
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+3/4, y+3/4, -z'
  2	'x+3/4, -y, z+3/4'
  3	'-x, y+3/4, z+3/4'
  4	'-x, -y, -z'
  5	'-x+1/4, -y+1/4, z'
  6	'-x+1/4, y, -z+1/4'
  7	'x, -y+1/4, -z+1/4'
  8	'x, y, z'
  9	'x+3/4, y+1/4, -z+1/2'
 10	'x+1/4, y+3/4, -z+1/2'
 11	'x+1/4, y+1/4, -z'
 12	'x+3/4, -y+1/2, z+1/4'
 13	'x+1/4, -y, z+1/4'
 14	'x+1/4, -y+1/2, z+3/4'
 15	'-x, y+1/4, z+1/4'
 16	'-x+1/2, y+3/4, z+1/4'
 17	'-x+1/2, y+1/4, z+3/4'
 18	'-x, -y+1/2, -z+1/2'
 19	'-x+1/2, -y, -z+1/2'
 20	'-x+1/2, -y+1/2, -z'
 21	'-x+1/4, -y+3/4, z+1/2'
 22	'-x+3/4, -y+1/4, z+1/2'
 23	'-x+3/4, -y+3/4, z'
 24	'-x+1/4, y+1/2, -z+3/4'
 25	'-x+3/4, y, -z+3/4'
 26	'-x+3/4, y+1/2, -z+1/4'
 27	'x, -y+3/4, -z+3/4'
 28	'x+1/2, -y+1/4, -z+3/4'
 29	'x+1/2, -y+3/4, -z+1/4'
 30	'x, y+1/2, z+1/2'
 31	'x+1/2, y, z+1/2'
 32	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
S0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
S1 S0+ 32 h 0.8554(7) 0.9526(6) 0.9516(3) 1. 0 3.25 
S2 S0+ 32 h 0.7844(7) 0.0301(6) 0.0763(3) 1. 0 3.25 
S3 S0+ 32 h 0.7069(7) 0.9795(6) 0.0040(3) 1. 0 3.25 
S4 S0+ 32 h 0.7862(7) 0.9073(6) 0.1290(3) 1. 0 3.25 

#End of data_38147-ICSD


