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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013399.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_9013399
loop_
_publ_author_name
'Brese, N. E.'
'Squattrito, P. J.'
'Ibers, J. A.'
_publ_section_title
;
 Reinvestigation of the structure of PdS
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1829
_journal_page_last               1830
_journal_paper_doi               10.1107/S0108270185009623
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pd S'
_chemical_name_mineral           Vysotskite
_space_group_IT_number           84
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.429
_cell_length_b                   6.429
_cell_length_c                   6.611
_cell_formula_units_Z            8
_cell_volume                     273.246
_database_code_amcsd             0010019
_exptl_crystal_density_diffrn    6.733
_cod_database_code               9013399
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x,1/2-z
-y,x,1/2+z
x,y,-z
-x,-y,z
-y,x,1/2-z
y,-x,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd1 0.00000 0.00000 0.25000 0.00443
Pd2 0.50000 0.00000 0.00000 0.00418
Pd3 0.25713 0.46779 0.00000 0.00418
S 0.30754 0.19361 0.22904 0.00469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010019
