data_global
_amcsd_formula_title 'PdPSe'
loop_
_publ_author_name
'Foecker A J'
'Jeitschko W'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 162 
_journal_year 2001
_journal_page_first 69
_journal_page_last 78
_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)
;
_database_code_amcsd 0014019
_chemical_formula_sum 'Pd P Se'
_cell_length_a 13.594
_cell_length_b 5.8317
_cell_length_c 5.8583
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 464.423
_exptl_crystal_density_diffrn      6.189
_symmetry_space_group_name_H-M 'P b c n'
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_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_
_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