#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009993.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_9009993
loop_
_publ_author_name
'Allen, S.'
_publ_section_title
;
 Phase transitions in proustite I. Structural studies
 Sample: T = 300 K
 Note: calculated Ag-S bondlengths do not match those reported
;
_journal_name_full               'Phase Transition'
_journal_page_first              1
_journal_page_last               24
_journal_paper_doi               10.1080/01411598508219887
_journal_volume                  6
_journal_year                    1985
_chemical_formula_sum            'Ag3 As S3'
_chemical_name_mineral           Proustite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.825
_cell_length_b                   10.825
_cell_length_c                   8.704
_cell_formula_units_Z            6
_cell_volume                     883.294
_database_code_amcsd             0014940
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    5.580
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               9009993
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Ag 0.12488 0.06611 0.10613 0.05307 0.00582 0.03534
As 0.02204 0.02204 0.03850 0.01102 0.00000 0.00000
S 0.02799 0.03255 0.05231 0.01241 0.00975 0.00811
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ag 0.24380 0.30350 0.23110 0.08815
As 0.00000 0.00000 0.00000 0.02964
S 0.21270 0.09250 0.37600 0.03280
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014940
