data_281124-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                281124
_audit_creation_date               2003/04/01
_chemical_name_systematic          'Sulfur - Helical'
_chemical_formula_structural       S
_chemical_formula_sum              S1
_publ_section_title
;
In situ structure solution of helical sulphur at 3 Gpa and 400 C
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie (149,1979-)' 2001 216 417 419 ZEKRDZ
_publ_author_name
;
Crichton, W.A.;Vaughan, G.M.B.;Mezouar, M.
;
_cell_length_a                     7.0897(2)
_cell_length_b                     7.0897(2)
_cell_length_c                     4.30238(9)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       187.28
_cell_formula_units_Z              9
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_Int_Tables_number        154
_refine_ls_R_factor_all            0.0471
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, -x+y, -z+2/3'
  2	'x-y, -y, -z+1/3'
  3	'y, x, -z'
  4	'-x+y, -x, z+1/3'
  5	'-y, x-y, z+2/3'
  6	'x, y, 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
S1 S0+ 6 c 0.7727(9) 0.3067(11) 0.6105(12) 1. 0 
S2 S0+ 3 b 0.8755(8) 0. 0.1667 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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 S0+ 0.061(3) 0.108(4) 0.0277(19) 0.054(3) -0.0077(19) -0.0177(15)
S2 S0+ 0.074(3) 0.069(4) 0.033(5) 0.035(2) -0.0032(14) -0.006(3)
#End of data_281124-ICSD


