###############################################################################
# Nylund, A. (1966)
# Acta Chemica Scandinavica (1-27,1973-42,1988) 20, 2381-2386
# Some notes on the palladium-silicon system
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_43209-ICSD
_database_code_ICSD                43209
_audit_creation_date               2000-07-15
_chemical_name_systematic
'Dipalladium silicide'
_chemical_formula_structural       
'Pd2 Si'
_chemical_formula_sum              
'Pd2 Si1'
_publ_section_title                
'Pd2 Si1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Chemica Scandinavica (1-27,1973-42,1988)' 1966 20 2381 2386 ACSAA4
loop_
_publ_author_name
Nylund, A.
_cell_length_a                     6.496(5)
_cell_length_b                     6.496
_cell_length_c                     3.433(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       125.46
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P -6 2 m'
_symmetry_Int_Tables_number        189
_refine_ls_R_factor_all            0.092000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-x, -x+y, -z'
   2   'x-y, -y, -z'
   3   'y, x, -z'
   4   '-x, -x+y, z'
   5   'x-y, -y, z'
   6   'y, x, z'
   7   '-x+y, -x, -z'
   8   '-y, x-y, -z'
   9   'x, y, -z'
  10   '-x+y, -x, z'
  11   '-y, x-y, z'
  12   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+     2.
Si4-     -4.
 loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Pd1 Pd2+ 3 f 0.2636(6) 0 0 0.0 1.
Pd2 Pd2+ 3 f 0.6062(8) 0 0 0.0 1.
Si1 Si4- 2 c 0.3333 0.6667 0 0.0 1.
Si2 Si4- 1 b 0 0 0.5 0.0 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Pd1 Pd2+ 0.43(4) 0.43(4) 0.43(4) 0 0 0
Pd2 Pd2+ 0.85(7) 0.85(7) 0.85(7) 0 0 0
Si1 Si4- 0.66(19) 0.66(19) 0.66(19) 0 0 0
Si2 Si4- 1.28(65) 1.28(65) 1.28(65) 0 0 0
#End of data_43209-ICSD