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#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011363.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_9011363
loop_
_publ_author_name
'Rettig, S. J.'
'Trotter, J.'
_publ_section_title
;
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Locality: synthetic
 Sample: at T = 298 K
 Note: alpha phase
 Note: coordinate positions of atoms correspond to high-angle refinements
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2260
_journal_page_last               2262
_journal_paper_doi               10.1107/S0108270187088152
_journal_volume                  43
_journal_year                    1987
_chemical_formula_sum            S8
_chemical_name_mineral           Sulfur
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4646
_cell_length_b                   12.8660
_cell_length_c                   24.4860
_cell_formula_units_Z            16
_cell_volume                     3296.735
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.067
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               9011363
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
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 0.05980 0.03900 0.03260 0.00310 0.00480 0.00790
S2 0.04390 0.04780 0.04110 0.00960 -0.00510 0.00150
S3 0.05720 0.03660 0.04240 0.00110 0.00610 -0.00910
S4 0.03320 0.06180 0.03310 -0.00210 0.00580 0.00280
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 0.85585 -0.04732 -0.04860 0.04400
S2 0.70723 -0.02031 0.00406 0.04400
S3 0.78402 0.03022 0.07618 0.04500
S4 0.78595 -0.09239 0.12947 0.04300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 59726
2 AMCSD 0010057
3 AMCSD 0010059
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0010057 "Sulphur"
2 mineral AMCSD 0010059 "Sulfur"
_database_code_amcsd 0010057