#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/44/9014401.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_9014401
loop_
_publ_author_name
'Crichton, W. A.'
'Vaughan, G. B. M.'
'Mezouar, M.'
_publ_section_title
;
 In situ structure solution of helical sulphur at 3 GPa and 400 deg C
 P = 3 GPa, T = 400 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              417
_journal_page_last               419
_journal_paper_doi               10.1524/zkri.216.8.417.20360
_journal_volume                  216
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            S
_chemical_name_mineral           Sulphur
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.0897
_cell_length_b                   7.0897
_cell_length_c                   4.30238
_cell_volume                     187.282
_database_code_amcsd             0011091
_exptl_crystal_density_diffrn    2.559
_cod_database_code               9014401
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,2/3+z
-x,-x+y,2/3-z
-x+y,-x,1/3+z
x-y,-y,1/3-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 0.06100 0.10800 0.02770 0.05400 -0.00770 -0.01770
S2 0.07400 0.06900 0.03300 0.03500 -0.00320 -0.00600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 0.77270 0.30670 0.61050
S2 0.87550 0.00000 0.16667
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011091
