#------------------------------------------------------------------------------
#$Date: 2015-07-12 18:18:33 +0200 (dom 12 de jul de 2015) $
#$Revision: 147419 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/62/2106206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106206
loop_
_publ_author_name
'Postma, H.J.'
'van Bolhuis, F.'
'Vos, A.'
_publ_section_title
;
 The molecular and crystal structure of cyclohexasulphur-1,3-diimide, S6
 (N H)2 isomer III
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2480
_journal_page_last               2486
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'H2 N2 S6'
_chemical_name_systematic        'S6 (N H)2'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.171
_cell_length_b                   12.815
_cell_length_c                   14.035
_cell_volume                     1469.624
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Postma_ACBCAR_1971_446.cif
_cod_data_source_block           H2N2S6
_cod_database_code               2106206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H1 H+1 0.13 0.06 0.33 1 0.0
N2 N-3 0.1773 0.235 0.4914 1 0.0
S5 S -0.0385 0.2769 0.2252 1 0.0
H2 H+1 0.3 0.23 0.5 1 0.0
S3 S 0.0984 0.4374 0.3891 1 0.0
S4 S -0.1062 0.401 0.31 1 0.0
S1 S+2 0.069 0.1264 0.478 1 0.0
S2 S+1 0.0922 0.3516 0.51247 1 0.0
N1 N-3 0.0443 0.1 0.3619 1 0.0
S6 S+1 -0.1103 0.1444 0.2948 1 0.0
