#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012101.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_9012101
loop_
_publ_author_name
'Porter, E. J.'
'Sheldrick, G. M.'
_publ_section_title
;
 Crystal structure of a new crystalline modification of tetra-arsenic
 tetrasuphide (2,3,4,8-tetrathia1,2,3,7-tetra-arsatricyclo[3,3,0,0]-octane)
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              1347
_journal_page_last               1349
_journal_volume                  1972
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_structural     As4S4
_chemical_formula_sum            'As S'
_chemical_name_mineral           Pararealgar
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.48
_cell_angle_gamma                90
_cell_length_a                   9.957
_cell_length_b                   9.335
_cell_length_c                   8.889
_cell_formula_units_Z            16
_cell_volume                     806.698
_database_code_amcsd             0012424
_exptl_crystal_density_diffrn    3.524
_cod_database_code               9012101
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-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
As1 0.04950 0.04510 0.03750 0.00860 0.00700 0.00910
As2 0.03630 0.04410 0.04590 0.00120 -0.00380 -0.00700
S1 0.05650 0.03790 0.05240 0.00000 0.00490 0.00000
S2 0.05950 0.03090 0.06630 0.00000 -0.00020 0.00000
S3 0.04200 0.06190 0.05910 -0.00900 0.01530 -0.01330
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 -0.00120 -0.20580 0.05510
As2 -0.15990 -0.40120 0.12610
S1 0.00000 -0.05310 0.25000
S2 0.00000 -0.55220 0.25000
S3 -0.20150 -0.30480 0.34060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012424
