#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/21/9012102.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_9012102
loop_
_publ_author_name
'Whitfield, H. J.'
_publ_section_title
;
 Crystal and molecular structure of tetraarsenic pentasulphide
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              1740
_journal_page_last               1742
_journal_volume                  1973
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As4 S5'
_chemical_name_mineral           Uzonite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.0
_cell_angle_gamma                90
_cell_length_a                   7.98
_cell_length_b                   8.10
_cell_length_c                   7.14
_cell_formula_units_Z            2
_cell_volume                     453.036
_database_code_amcsd             0012425
_exptl_crystal_density_diffrn    3.372
_cod_database_code               9012102
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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 0.02487 0.03889 0.03385 0.00000 0.00250 0.00000
As2 0.02611 0.03590 0.02140 0.00000 0.00779 0.00000
As3 0.02549 0.03723 0.03708 -0.00354 -0.00195 -0.00604
S1 0.02456 0.03723 0.03658 0.00096 0.00223 -0.00949
S2 0.02767 0.03124 0.02489 -0.00257 -0.00111 0.00546
S3 0.01927 0.03424 0.03733 0.00000 -0.01140 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As1 0.02170 0.25000 0.80330
As2 0.05050 0.25000 0.45430
As3 0.39120 0.48900 0.74390
S1 0.18530 0.46490 0.91400
S2 0.23180 0.46290 0.45110
S3 0.54140 0.25000 0.78940
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012425
