#------------------------------------------------------------------------------
#$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $
#$Revision: 91935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/16/4001641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001641
loop_
_publ_author_name
'Wang, Meitian'
'Mar, Arthur'
_publ_section_title
;
 The Ternary Silicide ZrPd3Si3, a Stacking Variant of the \a-FeSi2and Re3B
 Structure Types
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3232
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Pd3 Si3 Zr'
_chemical_formula_weight         494.69
_chemical_name_common            'zirconium palladium silicide'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8127(4)
_cell_length_b                   15.5510(10)
_cell_length_c                   7.0390(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      10.7
_cell_volume                     417.35(6)
_computing_cell_refinement       'CAD/PC (Enraf-Nonius)'
_computing_data_collection       'CAD/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'Bruker SHELXTL 5.1'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'theta-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3576
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         2.62
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.795
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   'Gaussian face-indexed empirical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.152
_refine_diff_density_min         -2.425
_refine_diff_density_rms         0.588
_refine_ls_extinction_coef       0.0126(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                496
_reflns_number_total             543
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    cm990296b.cif
_[local]_cod_data_source_block   cmcm
_[local]_cod_cif_authors_sg_H-M  Cmcm
_cod_database_code               4001641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr Zr 0.0000 0.01166(3) 0.2500 0.00563(12) Uani 1 4 d S
Pd1 Pd 0.0000 0.175529(19) 0.55292(4) 0.00683(10) Uani 1 2 d S
Pd2 Pd 0.0000 0.66047(3) 0.2500 0.00657(11) Uani 1 4 d S
Si1 Si 0.0000 0.42602(7) 0.03248(16) 0.0070(2) Uani 1 2 d S
Si2 Si 0.0000 0.26196(11) 0.2500 0.0073(3) Uani 1 4 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr 0.0057(2) 0.0054(2) 0.0058(2) 0.000 0.000 0.000
Pd1 0.00759(16) 0.00675(14) 0.00616(14) -0.00041(8) 0.000 0.000
Pd2 0.0082(2) 0.00523(18) 0.00632(17) 0.000 0.000 0.000
Si1 0.0077(5) 0.0053(4) 0.0080(4) -0.0007(3) 0.000 0.000
Si2 0.0074(7) 0.0077(6) 0.0068(6) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Si1 Zr Si1 122.85(5) 5_445 14_546
Si1 Zr Si1 66.72(4) 5_445 14_446
Si1 Zr Si1 86.42(3) 14_546 14_446
Si1 Zr Si1 86.42(3) 5_445 5_545
Si1 Zr Si1 66.72(4) 14_546 5_545
Si1 Zr Si1 122.85(5) 14_446 5_545
Si1 Zr Si1 168.58(3) 5_445 6
Si1 Zr Si1 48.49(4) 14_546 6
Si1 Zr Si1 103.372(16) 14_446 6
Si1 Zr Si1 94.945(18) 5_545 6
Si1 Zr Si1 94.945(18) 5_445 6_455
Si1 Zr Si1 103.372(16) 14_546 6_455
Si1 Zr Si1 48.49(4) 14_446 6_455
Si1 Zr Si1 168.58(3) 5_545 6_455
Si1 Zr Si1 81.51(3) 6 6_455
Si1 Zr Si1 48.49(4) 5_445 13_455
Si1 Zr Si1 168.58(3) 14_546 13_455
Si1 Zr Si1 94.945(18) 14_446 13_455
Si1 Zr Si1 103.372(16) 5_545 13_455
Si1 Zr Si1 141.23(5) 6 13_455
Si1 Zr Si1 85.83(4) 6_455 13_455
Si1 Zr Si1 103.372(16) 5_445 13
Si1 Zr Si1 94.945(18) 14_546 13
Si1 Zr Si1 168.58(3) 14_446 13
Si1 Zr Si1 48.49(4) 5_545 13
Si1 Zr Si1 85.83(4) 6 13
Si1 Zr Si1 141.23(5) 6_455 13
Si1 Zr Si1 81.51(3) 13_455 13
Si1 Zr Pd2 143.56(3) 5_445 5_545
Si1 Zr Pd2 86.21(2) 14_546 5_545
Si1 Zr Pd2 143.56(3) 14_446 5_545
Si1 Zr Pd2 86.21(2) 5_545 5_545
Si1 Zr Pd2 47.84(2) 6 5_545
Si1 Zr Pd2 99.14(2) 6_455 5_545
Si1 Zr Pd2 99.14(2) 13_455 5_545
Si1 Zr Pd2 47.84(2) 13 5_545
Si1 Zr Pd2 86.21(2) 5_445 5_445
Si1 Zr Pd2 143.56(3) 14_546 5_445
Si1 Zr Pd2 86.21(2) 14_446 5_445
Si1 Zr Pd2 143.56(3) 5_545 5_445
Si1 Zr Pd2 99.14(2) 6 5_445
Si1 Zr Pd2 47.84(2) 6_455 5_445
Si1 Zr Pd2 47.84(2) 13_455 5_445
Si1 Zr Pd2 99.14(2) 13 5_445
Pd2 Zr Pd2 78.960(18) 5_545 5_445
Si1 Zr Pd1 48.06(2) 5_445 2_554
Si1 Zr Pd1 78.74(3) 14_546 2_554
Si1 Zr Pd1 78.74(3) 14_446 2_554
Si1 Zr Pd1 48.06(2) 5_545 2_554
Si1 Zr Pd1 126.34(2) 6 2_554
Si1 Zr Pd1 126.34(2) 6_455 2_554
Si1 Zr Pd1 90.38(2) 13_455 2_554
Si1 Zr Pd1 90.38(2) 13 2_554
Pd2 Zr Pd1 134.168(7) 5_545 2_554
Pd2 Zr Pd1 134.168(7) 5_445 2_554
Si1 Zr Pd1 78.74(3) 5_445 9_556
Si1 Zr Pd1 48.06(2) 14_546 9_556
Si1 Zr Pd1 48.06(2) 14_446 9_556
Si1 Zr Pd1 78.74(3) 5_545 9_556
Si1 Zr Pd1 90.38(2) 6 9_556
Si1 Zr Pd1 90.38(2) 6_455 9_556
Si1 Zr Pd1 126.34(2) 13_455 9_556
Si1 Zr Pd1 126.34(2) 13 9_556
Pd2 Zr Pd1 134.168(7) 5_545 9_556
Pd2 Zr Pd1 134.168(7) 5_445 9_556
Pd1 Zr Pd1 50.961(14) 2_554 9_556
Si1 Pd1 Si1 100.49(4) 6_455 6
Si1 Pd1 Si2 106.89(3) 6_455 .
Si1 Pd1 Si2 106.89(3) 6 .
Si1 Pd1 Si2 148.10(4) 6_455 13_556
Si1 Pd1 Si2 72.52(4) 6 13_556
Si2 Pd1 Si2 104.887(10) . 13_556
Si1 Pd1 Si2 72.52(4) 6_455 13_456
Si1 Pd1 Si2 148.10(4) 6 13_456
Si2 Pd1 Si2 104.887(10) . 13_456
Si2 Pd1 Si2 96.75(3) 13_556 13_456
Si1 Pd1 Pd1 93.33(3) 6_455 10_557
Si1 Pd1 Pd1 93.33(3) 6 10_557
Si2 Pd1 Pd1 147.77(3) . 10_557
Si2 Pd1 Pd1 57.045(11) 13_556 10_557
Si2 Pd1 Pd1 57.046(11) 13_456 10_557
Si1 Pd1 Pd2 52.72(3) 6_455 5_445
Si1 Pd1 Pd2 114.56(3) 6 5_445
Si2 Pd1 Pd2 54.19(2) . 5_445
Si2 Pd1 Pd2 158.73(3) 13_556 5_445
Si2 Pd1 Pd2 86.486(9) 13_456 5_445
Pd1 Pd1 Pd2 137.988(5) 10_557 5_445
Si1 Pd1 Pd2 114.56(3) 6_455 5_545
Si1 Pd1 Pd2 52.72(3) 6 5_545
Si2 Pd1 Pd2 54.19(2) . 5_545
Si2 Pd1 Pd2 86.486(9) 13_556 5_545
Si2 Pd1 Pd2 158.73(3) 13_456 5_545
Pd1 Pd1 Pd2 137.988(5) 10_557 5_545
Pd2 Pd1 Pd2 83.256(10) 5_445 5_545
Si1 Pd1 Pd2 125.96(2) 6_455 9_566
Si1 Pd1 Pd2 125.96(2) 6 9_566
Si2 Pd1 Pd2 86.32(3) . 9_566
Si2 Pd1 Pd2 53.50(3) 13_556 9_566
Si2 Pd1 Pd2 53.50(3) 13_456 9_566
Pd1 Pd1 Pd2 61.456(7) 10_557 9_566
Pd2 Pd1 Pd2 115.259(9) 5_445 9_566
Pd2 Pd1 Pd2 115.259(9) 5_545 9_566
Si1 Pd1 Pd1 159.62(3) 6_455 13_556
Si1 Pd1 Pd1 89.38(2) 6 13_556
Si2 Pd1 Pd1 52.88(2) . 13_556
Si2 Pd1 Pd1 52.01(3) 13_556 13_556
Si2 Pd1 Pd1 107.85(4) 13_456 13_556
Pd1 Pd1 Pd1 103.947(10) 10_557 13_556
Pd2 Pd1 Pd1 106.963(15) 5_445 13_556
Pd2 Pd1 Pd1 58.153(10) 5_545 13_556
Pd2 Pd1 Pd1 57.106(10) 9_566 13_556
Si1 Pd1 Pd1 89.38(2) 6_455 13_456
Si1 Pd1 Pd1 159.62(3) 6 13_456
Si2 Pd1 Pd1 52.88(2) . 13_456
Si2 Pd1 Pd1 107.85(4) 13_556 13_456
Si2 Pd1 Pd1 52.01(3) 13_456 13_456
Pd1 Pd1 Pd1 103.947(10) 10_557 13_456
Pd2 Pd1 Pd1 58.153(10) 5_445 13_456
Pd2 Pd1 Pd1 106.963(15) 5_545 13_456
Pd2 Pd1 Pd1 57.106(10) 9_566 13_456
Pd1 Pd1 Pd1 76.159(15) 13_556 13_456
Si1 Pd1 Zr 56.64(2) 6_455 9_556
Si1 Pd1 Zr 56.64(2) 6 9_556
Si2 Pd1 Zr 147.71(3) . 9_556
Si2 Pd1 Zr 96.32(3) 13_556 9_556
Si2 Pd1 Zr 96.32(3) 13_456 9_556
Pd1 Pd1 Zr 64.519(7) 10_557 9_556
Pd2 Pd1 Zr 104.241(11) 5_445 9_556
Pd2 Pd1 Zr 104.241(11) 5_545 9_556
Pd2 Pd1 Zr 125.975(12) 9_566 9_556
Pd1 Pd1 Zr 141.274(8) 13_556 9_556
Pd1 Pd1 Zr 141.274(8) 13_456 9_556
Si1 Pd2 Si1 111.84(6) 2_565 9_565
Si1 Pd2 Si2 110.94(2) 2_565 5
Si1 Pd2 Si2 110.94(2) 9_565 5
Si1 Pd2 Si2 110.94(2) 2_565 5_455
Si1 Pd2 Si2 110.94(2) 9_565 5_455
Si2 Pd2 Si2 100.76(6) 5 5_455
Si1 Pd2 Pd1 55.270(18) 2_565 5
Si1 Pd2 Pd1 131.386(16) 9_565 5
Si2 Pd2 Pd1 55.686(15) 5 5
Si2 Pd2 Pd1 117.37(2) 5_455 5
Si1 Pd2 Pd1 131.386(16) 2_565 14_456
Si1 Pd2 Pd1 55.270(18) 9_565 14_456
Si2 Pd2 Pd1 117.37(2) 5 14_456
Si2 Pd2 Pd1 55.686(15) 5_455 14_456
Pd1 Pd2 Pd1 170.64(2) 5 14_456
Si1 Pd2 Pd1 55.270(18) 2_565 5_455
Si1 Pd2 Pd1 131.386(16) 9_565 5_455
Si2 Pd2 Pd1 117.37(2) 5 5_455
Si2 Pd2 Pd1 55.686(15) 5_455 5_455
Pd1 Pd2 Pd1 83.256(11) 5 5_455
Pd1 Pd2 Pd1 95.977(11) 14_456 5_455
Si1 Pd2 Pd1 131.386(16) 2_565 14_556
Si1 Pd2 Pd1 55.270(18) 9_565 14_556
Si2 Pd2 Pd1 55.686(15) 5 14_556
Si2 Pd2 Pd1 117.37(2) 5_455 14_556
Pd1 Pd2 Pd1 95.977(11) 5 14_556
Pd1 Pd2 Pd1 83.256(10) 14_456 14_556
Pd1 Pd2 Pd1 170.64(2) 5_455 14_556
Si1 Pd2 Pd1 95.53(3) 2_565 9_566
Si1 Pd2 Pd1 152.62(3) 9_565 9_566
Si2 Pd2 Pd1 55.93(3) 5 9_566
Si2 Pd2 Pd1 55.93(3) 5_455 9_566
Pd1 Pd2 Pd1 64.741(10) 5 9_566
Pd1 Pd2 Pd1 106.461(11) 14_456 9_566
Pd1 Pd2 Pd1 64.741(10) 5_455 9_566
Pd1 Pd2 Pd1 106.461(11) 14_556 9_566
Si1 Pd2 Pd1 152.62(3) 2_565 2_564
Si1 Pd2 Pd1 95.53(3) 9_565 2_564
Si2 Pd2 Pd1 55.93(3) 5 2_564
Si2 Pd2 Pd1 55.93(3) 5_455 2_564
Pd1 Pd2 Pd1 106.461(11) 5 2_564
Pd1 Pd2 Pd1 64.741(9) 14_456 2_564
Pd1 Pd2 Pd1 106.461(11) 5_455 2_564
Pd1 Pd2 Pd1 64.741(10) 14_556 2_564
Pd1 Pd2 Pd1 57.088(15) 9_566 2_564
Si1 Pd2 Zr 64.38(2) 2_565 5_455
Si1 Pd2 Zr 64.38(2) 9_565 5_455
Si2 Pd2 Zr 169.10(3) 5 5_455
Si2 Pd2 Zr 90.14(3) 5_455 5_455
Pd1 Pd2 Zr 119.035(12) 5 5_455
Pd1 Pd2 Zr 68.937(9) 14_456 5_455
Pd1 Pd2 Zr 68.937(9) 5_455 5_455
Pd1 Pd2 Zr 119.035(12) 14_556 5_455
Pd1 Pd2 Zr 132.690(7) 9_566 5_455
Pd1 Pd2 Zr 132.690(7) 2_564 5_455
Si1 Pd2 Zr 64.38(2) 2_565 5
Si1 Pd2 Zr 64.38(2) 9_565 5
Si2 Pd2 Zr 90.14(3) 5 5
Si2 Pd2 Zr 169.10(3) 5_455 5
Pd1 Pd2 Zr 68.937(9) 5 5
Pd1 Pd2 Zr 119.035(12) 14_456 5
Pd1 Pd2 Zr 119.035(12) 5_455 5
Pd1 Pd2 Zr 68.937(9) 14_556 5
Pd1 Pd2 Zr 132.690(7) 9_566 5
Pd1 Pd2 Zr 132.690(7) 2_564 5
Zr Pd2 Zr 78.960(18) 5_455 5
Si1 Si1 Pd2 112.84(7) 9_565 9_565
Si1 Si1 Pd1 129.49(2) 9_565 6_454
Pd2 Si1 Pd1 72.01(3) 9_565 6_454
Si1 Si1 Pd1 129.49(2) 9_565 6_554
Pd2 Si1 Pd1 72.01(3) 9_565 6_554
Pd1 Si1 Pd1 100.49(4) 6_454 6_554
Si1 Si1 Zr 68.78(4) 9_565 5
Pd2 Si1 Zr 136.344(18) 9_565 5
Pd1 Si1 Zr 143.04(5) 6_454 5
Pd1 Si1 Zr 75.305(17) 6_554 5
Si1 Si1 Zr 68.78(4) 9_565 5_455
Pd2 Si1 Zr 136.344(18) 9_565 5_455
Pd1 Si1 Zr 75.305(17) 6_454 5_455
Pd1 Si1 Zr 143.04(5) 6_554 5_455
Zr Si1 Zr 86.42(3) 5 5_455
Si1 Si1 Zr 62.73(4) 9_565 13_455
Pd2 Si1 Zr 67.79(3) 9_565 13_455
Pd1 Si1 Zr 75.462(17) 6_454 13_455
Pd1 Si1 Zr 138.83(4) 6_554 13_455
Zr Si1 Zr 131.51(4) 5 13_455
Zr Si1 Zr 76.628(16) 5_455 13_455
Si1 Si1 Zr 62.73(4) 9_565 13
Pd2 Si1 Zr 67.79(3) 9_565 13
Pd1 Si1 Zr 138.83(4) 6_454 13
Pd1 Si1 Zr 75.462(17) 6_554 13
Zr Si1 Zr 76.628(16) 5 13
Zr Si1 Zr 131.51(4) 5_455 13
Zr Si1 Zr 81.51(3) 13_455 13
Pd2 Si2 Pd2 100.76(6) 5_445 5_545
Pd2 Si2 Pd1 70.12(3) 5_445 10_556
Pd2 Si2 Pd1 70.12(3) 5_545 10_556
Pd2 Si2 Pd1 70.12(3) 5_445 .
Pd2 Si2 Pd1 70.12(3) 5_545 .
Pd1 Si2 Pd1 115.55(7) 10_556 .
Pd2 Si2 Pd1 144.97(3) 5_445 13_556
Pd2 Si2 Pd1 70.566(12) 5_545 13_556
Pd1 Si2 Pd1 131.563(14) 10_556 13_556
Pd1 Si2 Pd1 75.113(10) . 13_556
Pd2 Si2 Pd1 70.566(12) 5_445 13_456
Pd2 Si2 Pd1 144.97(3) 5_545 13_456
Pd1 Si2 Pd1 131.563(14) 10_556 13_456
Pd1 Si2 Pd1 75.113(10) . 13_456
Pd1 Si2 Pd1 96.75(3) 13_556 13_456
Pd2 Si2 Pd1 70.566(12) 5_445 6_454
Pd2 Si2 Pd1 144.97(3) 5_545 6_454
Pd1 Si2 Pd1 75.113(10) 10_556 6_454
Pd1 Si2 Pd1 131.563(14) . 6_454
Pd1 Si2 Pd1 135.19(7) 13_556 6_454
Pd1 Si2 Pd1 65.91(2) 13_456 6_454
Pd2 Si2 Pd1 144.97(3) 5_445 6_554
Pd2 Si2 Pd1 70.566(11) 5_545 6_554
Pd1 Si2 Pd1 75.113(10) 10_556 6_554
Pd1 Si2 Pd1 131.563(14) . 6_554
Pd1 Si2 Pd1 65.91(2) 13_556 6_554
Pd1 Si2 Pd1 135.19(7) 13_456 6_554
Pd1 Si2 Pd1 96.75(3) 6_454 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr Si1 2.7842(9) 5_445
Zr Si1 2.7842(9) 14_546
Zr Si1 2.7842(9) 14_446
Zr Si1 2.7842(9) 5_545
Zr Si1 2.9201(9) 6
Zr Si1 2.9201(9) 6_455
Zr Si1 2.9201(9) 13_455
Zr Si1 2.9201(9) 13
Zr Pd2 2.9983(6) 5_545
Zr Pd2 2.9983(6) 5_445
Zr Pd1 3.2246(6) 2_554
Zr Pd1 3.2246(6) 9_556
Pd1 Si1 2.4797(8) 6_455
Pd1 Si1 2.4797(8) 6
Pd1 Si2 2.5205(9) .
Pd1 Si2 2.5502(7) 13_556
Pd1 Si2 2.5502(7) 13_456
Pd1 Pd1 2.7745(6) 10_557
Pd1 Pd2 2.8698(3) 5_445
Pd1 Pd2 2.8698(3) 5_545
Pd1 Pd2 2.9032(5) 9_566
Pd1 Pd1 3.0909(5) 13_556
Pd1 Pd1 3.0909(5) 13_456
Pd1 Zr 3.2246(6) 9_556
Pd2 Si1 2.4006(11) 2_565
Pd2 Si1 2.4006(11) 9_565
Pd2 Si2 2.4749(11) 5
Pd2 Si2 2.4749(11) 5_455
Pd2 Pd1 2.8698(3) 5
Pd2 Pd1 2.8698(3) 14_456
Pd2 Pd1 2.8698(3) 5_455
Pd2 Pd1 2.8698(3) 14_556
Pd2 Pd1 2.9032(5) 9_566
Pd2 Pd1 2.9032(5) 2_564
Pd2 Zr 2.9983(6) 5_455
Pd2 Zr 2.9983(6) 5
Si1 Si1 2.346(2) 9_565
Si1 Pd2 2.4006(11) 9_565
Si1 Pd1 2.4797(8) 6_454
Si1 Pd1 2.4797(8) 6_554
Si1 Zr 2.7842(9) 5
Si1 Zr 2.7842(9) 5_455
Si1 Zr 2.9201(9) 13_455
Si1 Zr 2.9201(9) 13
Si2 Pd2 2.4749(11) 5_445
Si2 Pd2 2.4749(11) 5_545
Si2 Pd1 2.5205(9) 10_556
Si2 Pd1 2.5502(7) 13_556
Si2 Pd1 2.5502(7) 13_456
Si2 Pd1 2.5502(7) 6_454
Si2 Pd1 2.5502(7) 6_554
_journal_paper_doi 10.1021/cm990296b