#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008166.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_9008166
loop_
_publ_author_name
'Matsumoto, T.'
'Nowacki, W.'
_publ_section_title
;
 The crystal structure of trechmannite, AgAsS2
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              163
_journal_page_last               177
_journal_volume                  129
_journal_year                    1969
_chemical_compound_source
'Lengenbach quarry, Binnatal, Canton Wallis, Switzerland'
_chemical_formula_sum            'Ag As S2'
_chemical_name_mineral           Trechmannite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.98
_cell_length_b                   13.98
_cell_length_c                   9.12
_cell_formula_units_Z            18
_cell_volume                     1543.618
_database_code_amcsd             0010682
_exptl_crystal_density_diffrn    4.781
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               9008166
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
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
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-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 0.02874 0.02577 0.03392 0.01225 0.00263 -0.00280
As 0.02072 0.02012 0.02364 0.01002 0.00034 0.00017
S1 0.01485 0.01582 0.01997 0.00594 -0.00106 -0.00089
S2 0.01693 0.01686 0.02086 0.00839 -0.00207 0.00106
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag 0.33300 0.08220 0.98800
As 0.62220 0.17000 0.02270
S1 0.36080 0.11010 0.49960
S2 0.62430 0.17520 0.52190
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010682
