#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/28/9012835.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_9012835
loop_
_publ_author_name
'Whitfield, H. J.'
_publ_section_title
;
 The crystal structure of tetra-arsenic trisulfide
 Note: "alpha-dimorphite"
;
_journal_name_full
'Journal of the Chemical Society A: Inorganic, Physical, Theoretical'
_journal_page_first              1800
_journal_page_last               1803
_journal_volume                  1970
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_structural     As4S3
_chemical_formula_sum            'As4 S3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.12
_cell_length_b                   7.99
_cell_length_c                   10.10
_cell_formula_units_Z            4
_cell_volume                     735.975
_database_code_amcsd             0014104
_exptl_crystal_density_diffrn    3.573
_cod_database_code               9012835
_amcsd_formula_title             As4S3
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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 0.01264 0.03202 0.02481 0.00000 0.00887 0.00000
As2 0.00169 0.03622 0.03979 0.00000 -0.00607 0.00000
As3 0.01306 0.03816 0.03049 -0.00111 0.00420 0.02003
S1 0.01854 0.02102 0.03514 0.01698 0.00140 0.00818
S2 0.01812 0.01197 0.01550 0.00000 0.00980 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.34250 0.25000 0.44130
As2 -0.01880 0.25000 0.56970
As3 0.14660 0.09660 0.71620
S1 0.33260 0.04020 0.58510
S2 0.10790 0.25000 0.38300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014104
