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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/9/01/22/9012269.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_9012269
loop_
_publ_author_name
'Foecker, A. J.'
'Jeitschko, W.'
_publ_section_title
;
 The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary
 compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              69
_journal_page_last               78
_journal_paper_doi               10.1006/jssc.2001.9342
_journal_volume                  162
_journal_year                    2001
_chemical_formula_structural     PdPSe
_chemical_formula_sum            'P Pd Se'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.594
_cell_length_b                   5.8317
_cell_length_c                   5.8583
_cell_formula_units_Z            8
_cell_volume                     464.423
_database_code_amcsd             0014019
_exptl_crystal_density_diffrn    6.189
_cod_original_formula_sum        'Pd P Se'
_cod_database_code               9012269
_amcsd_formula_title             PdPSe
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-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 0.01390 0.00520 0.00440 0.00140 0.00070 -0.00020
P 0.01110 0.00680 0.00630 -0.00040 0.00010 -0.00040
Se 0.01260 0.00570 0.00540 0.00170 0.00020 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd 0.38939 0.24100 0.15380 0.00780
P 0.07910 0.37570 0.28500 0.00810
Se 0.15643 0.13420 0.03890 0.00790
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014019
