#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/10/9011052.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_9011052
loop_
_publ_author_name
'Geller, S.'
_publ_section_title
;
 The crystal structure of Pd17Se15
 Sample: P-43m refinement
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              713
_journal_page_last               721
_journal_paper_doi               10.1107/S0365110X62001929
_journal_volume                  15
_journal_year                    1962
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pd17 Se15'
_chemical_name_mineral           Palladseite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.606
_cell_length_b                   10.606
_cell_length_c                   10.606
_cell_formula_units_Z            2
_cell_volume                     1193.040
_database_code_amcsd             0009272
_exptl_crystal_density_diffrn    8.333
_cod_database_code               9011052
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
x,-z,-y
z,-y,-x
y,-x,-z
x,z,y
z,y,x
y,x,z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
-x,z,-y
-z,y,-x
-y,x,-z
-x,-z,y
-z,-y,x
-y,-x,z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd1 0.35410 0.35410 0.14390 -0.00038
Pd1* -0.35000 -0.35000 -0.15650 0.00152
Pd2 0.00000 0.00000 0.23760 0.00139
Pd3 0.00000 0.00000 0.50000 -0.00342
Pd4 0.50000 0.50000 0.50000 0.00165
Se1 0.23010 0.23010 -0.00100 -0.00152
Se2 0.16800 0.16800 0.50640 -0.00139
Se3 0.50000 0.50000 0.25820 -0.00443
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009272
