#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/23/9012347.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_9012347
loop_
_publ_author_name
'Brese, N. E.'
'von Schnering, H. G.'
_publ_section_title
;
 Bonding trends in pyrites and a reinvestigation of the structures of PdAs2,
 PdSb2, PtSb2 and PtBi2
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              393
_journal_page_last               404
_journal_paper_doi               10.1002/zaac.19946200302
_journal_volume                  620
_journal_year                    1994
_chemical_formula_structural     PdSb2
_chemical_formula_sum            'Pd Sb2'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.464
_cell_length_b                   6.464
_cell_length_c                   6.464
_cell_formula_units_Z            4
_cell_volume                     270.087
_database_code_amcsd             0015806
_exptl_crystal_density_diffrn    8.605
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9012347
_amcsd_formula_title             PdSb2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Pd 0.00650 0.00650 0.00650 0.00040 0.00040 0.00040
Sb 0.00900 0.00900 0.00900 0.00050 0.00050 0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd 0.00000 0.00000 0.00000
Sb 0.37330 0.37330 0.37330
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015806
