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#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305535.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_4305535
loop_
_publ_author_name
'Yi Liu'
'Ling Chen'
'Long-Hua Li'
'Li-Ming Wu'
'Oksana Ya. Zelinska'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Structures and Physical Properties of Rare-Earth Zinc Antimonides
Pr6Zn1+xSb14+yandRE6Zn1+xSb14 (RE= Sm, Gd-Ho)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11930
_journal_page_last               11941
_journal_paper_doi               10.1021/ic800524d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_structural     'Gd6 Zn1.49 Sb14'
_chemical_formula_sum            'Gd6 Sb14 Zn1.49'
_chemical_formula_weight         2745.40
_chemical_name_common            'gadolinium zinc antimonide (6/1/14)'
_chemical_name_systematic        'gadolinium zinc antimonide (6/1/14)'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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            2
_cell_length_a                   4.1569(4)
_cell_length_b                   14.9711(15)
_cell_length_c                   18.7441(19)
_cell_measurement_reflns_used    7130
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.72
_cell_volume                     1166.5(2)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8230
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.155
_exptl_absorpt_correction_T_max  0.1470
_exptl_absorpt_correction_T_min  0.0316
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2285
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.649
_refine_diff_density_min         -5.753
_refine_diff_density_rms         0.616
_refine_ls_extinction_coef       0.00078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+66.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1266
_reflns_number_total             1308
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic800524d_si_003_4.cif
_cod_data_source_block           Gd6ZnSb14
_cod_database_code               4305535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, 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+1/2'
'-x+1/2, y+1/2, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.0000 0.13837(3) 0.36367(2) 0.00854(11) Uani 1 2 d S . .
Gd2 Gd 0.0000 0.0000 0.17666(3) 0.01033(13) Uani 1 4 d S . .
Zn1 Zn 0.5000 0.0000 0.4375(16) 0.006(8) Uiso 0.044(8) 4 d SP . .
Zn2 Zn 0.0000 0.26183(16) 0.5000 0.0153(7) Uani 0.701(9) 4 d SP . .
Sb1 Sb 0.0000 0.21125(4) 0.19734(3) 0.00974(13) Uani 1 2 d S . .
Sb2 Sb 0.0000 0.36847(5) 0.39879(4) 0.02089(16) Uani 1 2 d S . .
Sb3 Sb 0.5000 0.0000 0.30222(4) 0.00843(15) Uani 1 4 d S . .
Sb4 Sb 0.0000 0.34779(6) 0.0000 0.01208(16) Uani 1 4 d S . .
Sb5A Sb 0.5000 0.5000 0.0000 0.0087(4) Uiso 0.415(7) 8 d SP . .
Sb5B Sb 0.3979(12) 0.5000 0.0000 0.0087(4) Uiso 0.287(4) 4 d SP . .
Sb6 Sb 0.0000 0.0000 0.0000 0.0281(4) Uani 1 8 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
_geom_angle_publ_flag
Sb3 Gd1 Sb3 82.494(15) 1_455 . ?
Sb3 Gd1 Zn2 132.93(2) 1_455 . ?
Sb3 Gd1 Zn2 132.93(2) . . ?
Sb3 Gd1 Zn1 46.7(5) 1_455 1_455 ?
Sb3 Gd1 Zn1 99.13(16) . 1_455 ?
Zn2 Gd1 Zn1 91.6(4) . 1_455 ?
Sb3 Gd1 Zn1 99.13(16) 1_455 . ?
Sb3 Gd1 Zn1 46.7(5) . . ?
Zn2 Gd1 Zn1 91.6(4) . . ?
Zn1 Gd1 Zn1 79.7(4) 1_455 . ?
Sb3 Gd1 Sb1 138.04(2) 1_455 13 ?
Sb3 Gd1 Sb1 84.584(13) . 13 ?
Zn2 Gd1 Sb1 83.10(3) . 13 ?
Zn1 Gd1 Sb1 174.7(4) 1_455 13 ?
Zn1 Gd1 Sb1 100.46(15) . 13 ?
Sb3 Gd1 Sb1 84.584(13) 1_455 13_455 ?
Sb3 Gd1 Sb1 138.04(2) . 13_455 ?
Zn2 Gd1 Sb1 83.10(3) . 13_455 ?
Zn1 Gd1 Sb1 100.46(15) 1_455 13_455 ?
Zn1 Gd1 Sb1 174.7(4) . 13_455 ?
Sb1 Gd1 Sb1 78.917(17) 13 13_455 ?
Sb3 Gd1 Sb5A 82.531(16) 1_455 5_445 ?
Sb3 Gd1 Sb5A 82.531(16) . 5_445 ?
Zn2 Gd1 Sb5A 74.91(4) . 5_445 ?
Zn1 Gd1 Sb5A 42.8(4) 1_455 5_445 ?
Zn1 Gd1 Sb5A 42.8(4) . 5_445 ?
Sb1 Gd1 Sb5A 134.837(11) 13 5_445 ?
Sb1 Gd1 Sb5A 134.837(11) 13_455 5_445 ?
Sb3 Gd1 Sb4 137.67(2) 1_455 13 ?
Sb3 Gd1 Sb4 84.776(17) . 13 ?
Zn2 Gd1 Sb4 48.38(2) . 13 ?
Zn1 Gd1 Sb4 96.5(4) 1_455 13 ?
Zn1 Gd1 Sb4 46.1(4) . 13 ?
Sb1 Gd1 Sb4 80.054(15) 13 13 ?
Sb1 Gd1 Sb4 128.88(2) 13_455 13 ?
Sb5A Gd1 Sb4 55.811(15) 5_445 13 ?
Sb3 Gd1 Sb4 84.776(17) 1_455 13_455 ?
Sb3 Gd1 Sb4 137.67(2) . 13_455 ?
Zn2 Gd1 Sb4 48.38(2) . 13_455 ?
Zn1 Gd1 Sb4 46.1(4) 1_455 13_455 ?
Zn1 Gd1 Sb4 96.5(4) . 13_455 ?
Sb1 Gd1 Sb4 128.88(2) 13 13_455 ?
Sb1 Gd1 Sb4 80.054(15) 13_455 13_455 ?
Sb5A Gd1 Sb4 55.811(15) 5_445 13_455 ?
Sb4 Gd1 Sb4 78.062(12) 13 13_455 ?
Sb3 Gd1 Sb1 82.657(18) 1_455 . ?
Sb3 Gd1 Sb1 82.657(18) . . ?
Zn2 Gd1 Sb1 124.84(4) . . ?
Zn1 Gd1 Sb1 127.8(5) 1_455 . ?
Zn1 Gd1 Sb1 127.8(5) . . ?
Sb1 Gd1 Sb1 56.125(14) 13 . ?
Sb1 Gd1 Sb1 56.125(14) 13_455 . ?
Sb5A Gd1 Sb1 160.257(18) 5_445 . ?
Sb4 Gd1 Sb1 135.241(13) 13 . ?
Sb4 Gd1 Sb1 135.241(13) 13_455 . ?
Sb3 Gd1 Sb5B 87.44(6) 1_455 13 ?
Sb3 Gd1 Sb5B 77.69(6) . 13 ?
Zn2 Gd1 Sb5B 75.03(4) . 13 ?
Zn1 Gd1 Sb5B 49.8(4) 1_455 13 ?
Zn1 Gd1 Sb5B 36.0(4) . 13 ?
Sb1 Gd1 Sb5B 128.17(8) 13 13 ?
Sb1 Gd1 Sb5B 141.31(7) 13_455 13 ?
Sb5A Gd1 Sb5B 7.35(8) 5_445 13 ?
Sb4 Gd1 Sb5B 50.37(6) 13 13 ?
Sb4 Gd1 Sb5B 61.53(7) 13_455 13 ?
Sb1 Gd1 Sb5B 158.98(3) . 13 ?
Sb3 Gd2 Sb3 82.90(3) . 1_455 ?
Sb3 Gd2 Sb1 84.769(12) . . ?
Sb3 Gd2 Sb1 84.769(12) 1_455 . ?
Sb3 Gd2 Sb1 84.769(12) . 2 ?
Sb3 Gd2 Sb1 84.769(12) 1_455 2 ?
Sb1 Gd2 Sb1 166.03(3) . 2 ?
Sb3 Gd2 Sb2 139.710(17) . 14_445 ?
Sb3 Gd2 Sb2 84.323(15) 1_455 14_445 ?
Sb1 Gd2 Sb2 131.754(15) . 14_445 ?
Sb1 Gd2 Sb2 56.069(14) 2 14_445 ?
Sb3 Gd2 Sb2 84.323(15) . 13 ?
Sb3 Gd2 Sb2 139.710(17) 1_455 13 ?
Sb1 Gd2 Sb2 56.069(14) . 13 ?
Sb1 Gd2 Sb2 131.754(15) 2 13 ?
Sb2 Gd2 Sb2 127.43(3) 14_445 13 ?
Sb3 Gd2 Sb2 139.710(17) . 13_455 ?
Sb3 Gd2 Sb2 84.323(15) 1_455 13_455 ?
Sb1 Gd2 Sb2 56.069(14) . 13_455 ?
Sb1 Gd2 Sb2 131.754(15) 2 13_455 ?
Sb2 Gd2 Sb2 76.14(3) 14_445 13_455 ?
Sb2 Gd2 Sb2 81.22(2) 13 13_455 ?
Sb3 Gd2 Sb2 84.323(15) . 14_545 ?
Sb3 Gd2 Sb2 139.710(17) 1_455 14_545 ?
Sb1 Gd2 Sb2 131.754(15) . 14_545 ?
Sb1 Gd2 Sb2 56.069(14) 2 14_545 ?
Sb2 Gd2 Sb2 81.22(2) 14_445 14_545 ?
Sb2 Gd2 Sb2 76.14(3) 13 14_545 ?
Sb2 Gd2 Sb2 127.43(3) 13_455 14_545 ?
Sb3 Gd2 Sb6 138.551(13) . . ?
Sb3 Gd2 Sb6 138.551(13) 1_455 . ?
Sb1 Gd2 Sb6 96.987(15) . . ?
Sb1 Gd2 Sb6 96.987(15) 2 . ?
Sb2 Gd2 Sb6 63.715(17) 14_445 . ?
Sb2 Gd2 Sb6 63.715(17) 13 . ?
Sb2 Gd2 Sb6 63.715(17) 13_455 . ?
Sb2 Gd2 Sb6 63.715(17) 14_545 . ?
Sb3 Gd2 Gd1 49.813(12) . . ?
Sb3 Gd2 Gd1 49.813(12) 1_455 . ?
Sb1 Gd2 Gd1 52.430(14) . . ?
Sb1 Gd2 Gd1 113.60(2) 2 . ?
Sb2 Gd2 Gd1 134.026(16) 14_445 . ?
Sb2 Gd2 Gd1 93.871(16) 13 . ?
Sb2 Gd2 Gd1 93.871(16) 13_455 . ?
Sb2 Gd2 Gd1 134.026(16) 14_545 . ?
Sb6 Gd2 Gd1 149.417(8) . . ?
Sb3 Gd2 Gd1 49.813(12) . 2 ?
Sb3 Gd2 Gd1 49.813(12) 1_455 2 ?
Sb1 Gd2 Gd1 113.60(2) . 2 ?
Sb1 Gd2 Gd1 52.430(14) 2 2 ?
Sb2 Gd2 Gd1 93.871(16) 14_445 2 ?
Sb2 Gd2 Gd1 134.026(16) 13 2 ?
Sb2 Gd2 Gd1 134.026(16) 13_455 2 ?
Sb2 Gd2 Gd1 93.871(16) 14_545 2 ?
Sb6 Gd2 Gd1 149.417(8) . 2 ?
Gd1 Gd2 Gd1 61.166(16) . 2 ?
Sb5B Zn1 Sb5B 109.4(14) 5_545 13 ?
Sb5B Zn1 Zn1 54.7(7) 5_545 9_656 ?
Sb5B Zn1 Zn1 54.7(7) 13 9_656 ?
Sb5B Zn1 Sb5A 5.90(11) 5_545 5_545 ?
Sb5B Zn1 Sb5A 115.3(14) 13 5_545 ?
Zn1 Zn1 Sb5A 60.6(6) 9_656 5_545 ?
Sb5B Zn1 Sb5A 115.3(14) 5_545 5_445 ?
Sb5B Zn1 Sb5A 5.90(11) 13 5_445 ?
Zn1 Zn1 Sb5A 60.6(6) 9_656 5_445 ?
Sb5A Zn1 Sb5A 121.2(13) 5_545 5_445 ?
Sb5B Zn1 Sb3 125.3(7) 5_545 . ?
Sb5B Zn1 Sb3 125.3(7) 13 . ?
Zn1 Zn1 Sb3 180.000(2) 9_656 . ?
Sb5A Zn1 Sb3 119.4(6) 5_545 . ?
Sb5A Zn1 Sb3 119.4(6) 5_445 . ?
Sb5B Zn1 Sb4 74.7(6) 5_545 13 ?
Sb5B Zn1 Sb4 74.7(6) 13 13 ?
Zn1 Zn1 Sb4 62.8(6) 9_656 13 ?
Sb5A Zn1 Sb4 77.0(5) 5_545 13 ?
Sb5A Zn1 Sb4 77.0(5) 5_445 13 ?
Sb3 Zn1 Sb4 117.2(6) . 13 ?
Sb5B Zn1 Sb4 74.7(6) 5_545 5_545 ?
Sb5B Zn1 Sb4 74.7(6) 13 5_545 ?
Zn1 Zn1 Sb4 62.8(6) 9_656 5_545 ?
Sb5A Zn1 Sb4 77.0(5) 5_545 5_545 ?
Sb5A Zn1 Sb4 77.0(5) 5_445 5_545 ?
Sb3 Zn1 Sb4 117.2(6) . 5_545 ?
Sb4 Zn1 Sb4 125.6(12) 13 5_545 ?
Sb5B Zn1 Sb5B 10.22(18) 5_545 13_655 ?
Sb5B Zn1 Sb5B 119.6(13) 13 13_655 ?
Zn1 Zn1 Sb5B 64.9(6) 9_656 13_655 ?
Sb5A Zn1 Sb5B 4.32(8) 5_545 13_655 ?
Sb5A Zn1 Sb5B 125.5(12) 5_445 13_655 ?
Sb3 Zn1 Sb5B 115.1(6) . 13_655 ?
Sb4 Zn1 Sb5B 78.8(5) 13 13_655 ?
Sb4 Zn1 Sb5B 78.8(5) 5_545 13_655 ?
Sb5B Zn1 Sb5B 119.6(13) 5_545 5_445 ?
Sb5B Zn1 Sb5B 10.22(18) 13 5_445 ?
Zn1 Zn1 Sb5B 64.9(6) 9_656 5_445 ?
Sb5A Zn1 Sb5B 125.5(12) 5_545 5_445 ?
Sb5A Zn1 Sb5B 4.32(8) 5_445 5_445 ?
Sb3 Zn1 Sb5B 115.1(6) . 5_445 ?
Sb4 Zn1 Sb5B 78.8(5) 13 5_445 ?
Sb4 Zn1 Sb5B 78.8(5) 5_545 5_445 ?
Sb5B Zn1 Sb5B 129.8(11) 13_655 5_445 ?
Sb5B Zn1 Gd1 140.3(2) 5_545 2 ?
Sb5B Zn1 Gd1 73.96(15) 13 2 ?
Zn1 Zn1 Gd1 115.3(5) 9_656 2 ?
Sb5A Zn1 Gd1 140.13(8) 5_545 2 ?
Sb5A Zn1 Gd1 69.60(10) 5_445 2 ?
Sb3 Zn1 Gd1 64.7(5) . 2 ?
Sb4 Zn1 Gd1 139.72(3) 13 2 ?
Sb4 Zn1 Gd1 68.11(8) 5_545 2 ?
Sb5B Zn1 Gd1 139.55(2) 13_655 2 ?
Sb5B Zn1 Gd1 66.46(7) 5_445 2 ?
Sb5B Zn1 Gd1 73.96(15) 5_545 1_655 ?
Sb5B Zn1 Gd1 140.3(2) 13 1_655 ?
Zn1 Zn1 Gd1 115.3(5) 9_656 1_655 ?
Sb5A Zn1 Gd1 69.60(10) 5_545 1_655 ?
Sb5A Zn1 Gd1 140.13(8) 5_445 1_655 ?
Sb3 Zn1 Gd1 64.7(5) . 1_655 ?
Sb4 Zn1 Gd1 68.11(8) 13 1_655 ?
Sb4 Zn1 Gd1 139.72(3) 5_545 1_655 ?
Sb5B Zn1 Gd1 66.46(7) 13_655 1_655 ?
Sb5B Zn1 Gd1 139.55(2) 5_445 1_655 ?
Gd1 Zn1 Gd1 129.5(10) 2 1_655 ?
Sb2 Zn2 Sb2 99.84(9) 10_556 . ?
Sb2 Zn2 Sb4 113.516(13) 10_556 13_455 ?
Sb2 Zn2 Sb4 113.516(13) . 13_455 ?
Sb2 Zn2 Sb4 113.516(13) 10_556 13 ?
Sb2 Zn2 Sb4 113.516(13) . 13 ?
Sb4 Zn2 Sb4 103.41(8) 13_455 13 ?
Sb2 Zn2 Gd1 175.80(8) 10_556 . ?
Sb2 Zn2 Gd1 75.96(2) . . ?
Sb4 Zn2 Gd1 68.70(4) 13_455 . ?
Sb4 Zn2 Gd1 68.70(4) 13 . ?
Sb2 Zn2 Gd1 75.96(2) 10_556 10_556 ?
Sb2 Zn2 Gd1 175.80(8) . 10_556 ?
Sb4 Zn2 Gd1 68.70(4) 13_455 10_556 ?
Sb4 Zn2 Gd1 68.70(4) 13 10_556 ?
Gd1 Zn2 Gd1 108.25(7) . 10_556 ?
Sb2 Sb1 Sb2 87.77(3) 13_455 13 ?
Sb2 Sb1 Sb1 177.21(3) 13_455 13 ?
Sb2 Sb1 Sb1 93.846(14) 13 13 ?
Sb2 Sb1 Sb1 93.846(14) 13_455 13_455 ?
Sb2 Sb1 Sb1 177.21(3) 13 13_455 ?
Sb1 Sb1 Sb1 84.46(3) 13 13_455 ?
Sb2 Sb1 Gd2 62.085(19) 13_455 . ?
Sb2 Sb1 Gd2 62.085(19) 13 . ?
Sb1 Sb1 Gd2 116.75(2) 13 . ?
Sb1 Sb1 Gd2 116.75(2) 13_455 . ?
Sb2 Sb1 Gd1 120.29(3) 13_455 13 ?
Sb2 Sb1 Gd1 67.875(18) 13 13 ?
Sb1 Sb1 Gd1 62.470(17) 13 13 ?
Sb1 Sb1 Gd1 113.08(3) 13_455 13 ?
Gd2 Sb1 Gd1 129.847(15) . 13 ?
Sb2 Sb1 Gd1 67.875(18) 13_455 13_455 ?
Sb2 Sb1 Gd1 120.29(3) 13 13_455 ?
Sb1 Sb1 Gd1 113.08(3) 13 13_455 ?
Sb1 Sb1 Gd1 62.470(17) 13_455 13_455 ?
Gd2 Sb1 Gd1 129.847(15) . 13_455 ?
Gd1 Sb1 Gd1 78.917(17) 13 13_455 ?
Sb2 Sb1 Gd1 115.83(2) 13_455 . ?
Sb2 Sb1 Gd1 115.83(2) 13 . ?
Sb1 Sb1 Gd1 61.405(19) 13 . ?
Sb1 Sb1 Gd1 61.405(19) 13_455 . ?
Gd2 Sb1 Gd1 77.700(19) . . ?
Gd1 Sb1 Gd1 123.875(14) 13 . ?
Gd1 Sb1 Gd1 123.875(14) 13_455 . ?
Zn2 Sb2 Sb1 101.74(4) . 13_455 ?
Zn2 Sb2 Sb1 101.74(4) . 13 ?
Sb1 Sb2 Sb1 87.77(3) 13_455 13 ?
Zn2 Sb2 Gd2 137.381(19) . 13 ?
Sb1 Sb2 Gd2 115.50(3) 13_455 13 ?
Sb1 Sb2 Gd2 61.847(16) 13 13 ?
Zn2 Sb2 Gd2 137.381(19) . 13_455 ?
Sb1 Sb2 Gd2 61.847(16) 13_455 13_455 ?
Sb1 Sb2 Gd2 115.50(3) 13 13_455 ?
Gd2 Sb2 Gd2 81.22(2) 13 13_455 ?
Zn2 Sb2 Gd1 60.74(5) . . ?
Sb1 Sb2 Gd1 59.752(17) 13_455 . ?
Sb1 Sb2 Gd1 59.752(17) 13 . ?
Gd2 Sb2 Gd1 121.505(19) 13 . ?
Gd2 Sb2 Gd1 121.505(19) 13_455 . ?
Zn1 Sb3 Gd2 138.551(13) . . ?
Zn1 Sb3 Gd2 138.551(13) . 1_655 ?
Gd2 Sb3 Gd2 82.90(3) . 1_655 ?
Zn1 Sb3 Gd1 68.570(15) . 1_655 ?
Gd2 Sb3 Gd1 135.259(16) . 1_655 ?
Gd2 Sb3 Gd1 80.644(11) 1_655 1_655 ?
Zn1 Sb3 Gd1 68.570(15) . 2 ?
Gd2 Sb3 Gd1 80.644(11) . 2 ?
Gd2 Sb3 Gd1 135.259(16) 1_655 2 ?
Gd1 Sb3 Gd1 137.14(3) 1_655 2 ?
Zn1 Sb3 Gd1 68.570(15) . . ?
Gd2 Sb3 Gd1 80.644(11) . . ?
Gd2 Sb3 Gd1 135.259(16) 1_655 . ?
Gd1 Sb3 Gd1 82.494(15) 1_655 . ?
Gd1 Sb3 Gd1 82.163(17) 2 . ?
Zn1 Sb3 Gd1 68.570(15) . 2_655 ?
Gd2 Sb3 Gd1 135.259(16) . 2_655 ?
Gd2 Sb3 Gd1 80.644(11) 1_655 2_655 ?
Gd1 Sb3 Gd1 82.163(17) 1_655 2_655 ?
Gd1 Sb3 Gd1 82.494(15) 2 2_655 ?
Gd1 Sb3 Gd1 137.14(3) . 2_655 ?
Zn1 Sb4 Zn1 54.4(12) 13 5_454 ?
Zn1 Sb4 Zn2 123.4(2) 13 13_455 ?
Zn1 Sb4 Zn2 123.4(2) 5_454 13_455 ?
Zn1 Sb4 Zn2 123.4(2) 13 13 ?
Zn1 Sb4 Zn2 123.4(2) 5_454 13 ?
Zn2 Sb4 Zn2 103.41(8) 13_455 13 ?
Zn1 Sb4 Sb5B 44.0(3) 13 . ?
Zn1 Sb4 Sb5B 44.0(3) 5_454 . ?
Zn2 Sb4 Sb5B 164.27(9) 13_455 . ?
Zn2 Sb4 Sb5B 92.32(9) 13 . ?
Zn1 Sb4 Sb5B 44.0(3) 13 9_565 ?
Zn1 Sb4 Sb5B 44.0(3) 5_454 9_565 ?
Zn2 Sb4 Sb5B 92.32(9) 13_455 9_565 ?
Zn2 Sb4 Sb5B 164.27(9) 13 9_565 ?
Sb5B Sb4 Sb5B 71.95(16) . 9_565 ?
Zn1 Sb4 Sb5A 48.9(3) 13 . ?
Zn1 Sb4 Sb5A 48.9(3) 5_454 . ?
Zn2 Sb4 Sb5A 170.66(5) 13_455 . ?
Zn2 Sb4 Sb5A 85.93(4) 13 . ?
Sb5B Sb4 Sb5A 6.39(8) . . ?
Sb5B Sb4 Sb5A 78.34(8) 9_565 . ?
Zn1 Sb4 Sb5A 48.9(3) 13 1_455 ?
Zn1 Sb4 Sb5A 48.9(3) 5_454 1_455 ?
Zn2 Sb4 Sb5A 85.93(4) 13_455 1_455 ?
Zn2 Sb4 Sb5A 170.66(5) 13 1_455 ?
Sb5B Sb4 Sb5A 78.34(8) . 1_455 ?
Sb5B Sb4 Sb5A 6.39(8) 9_565 1_455 ?
Sb5A Sb4 Sb5A 84.74(2) . 1_455 ?
Zn1 Sb4 Gd1 65.8(4) 13 13 ?
Zn1 Sb4 Gd1 107.3(5) 5_454 13 ?
Zn2 Sb4 Gd1 122.22(2) 13_455 13 ?
Zn2 Sb4 Gd1 62.91(2) 13 13 ?
Sb5B Sb4 Gd1 65.12(4) . 13 ?
Sb5B Sb4 Gd1 108.61(5) 9_565 13 ?
Sb5A Sb4 Gd1 61.917(10) . 13 ?
Sb5A Sb4 Gd1 112.21(2) 1_455 13 ?
Zn1 Sb4 Gd1 107.3(5) 13 6_454 ?
Zn1 Sb4 Gd1 65.8(4) 5_454 6_454 ?
Zn2 Sb4 Gd1 62.91(2) 13_455 6_454 ?
Zn2 Sb4 Gd1 122.22(2) 13 6_454 ?
Sb5B Sb4 Gd1 108.61(5) . 6_454 ?
Sb5B Sb4 Gd1 65.12(4) 9_565 6_454 ?
Sb5A Sb4 Gd1 112.21(2) . 6_454 ?
Sb5A Sb4 Gd1 61.917(10) 1_455 6_454 ?
Gd1 Sb4 Gd1 172.80(3) 13 6_454 ?
Zn1 Sb4 Gd1 107.3(5) 13 6_554 ?
Zn1 Sb4 Gd1 65.8(4) 5_454 6_554 ?
Zn2 Sb4 Gd1 122.22(2) 13_455 6_554 ?
Zn2 Sb4 Gd1 62.91(2) 13 6_554 ?
Sb5B Sb4 Gd1 65.12(4) . 6_554 ?
Sb5B Sb4 Gd1 108.61(5) 9_565 6_554 ?
Sb5A Sb4 Gd1 61.917(10) . 6_554 ?
Sb5A Sb4 Gd1 112.21(2) 1_455 6_554 ?
Gd1 Sb4 Gd1 101.477(12) 13 6_554 ?
Gd1 Sb4 Gd1 78.062(12) 6_454 6_554 ?
Zn1 Sb4 Gd1 65.8(4) 13 13_455 ?
Zn1 Sb4 Gd1 107.3(5) 5_454 13_455 ?
Zn2 Sb4 Gd1 62.91(2) 13_455 13_455 ?
Zn2 Sb4 Gd1 122.22(2) 13 13_455 ?
Sb5B Sb4 Gd1 108.61(5) . 13_455 ?
Sb5B Sb4 Gd1 65.12(4) 9_565 13_455 ?
Sb5A Sb4 Gd1 112.21(2) . 13_455 ?
Sb5A Sb4 Gd1 61.917(10) 1_455 13_455 ?
Gd1 Sb4 Gd1 78.062(12) 13 13_455 ?
Gd1 Sb4 Gd1 101.477(12) 6_454 13_455 ?
Gd1 Sb4 Gd1 172.80(3) 6_554 13_455 ?
Sb5B Sb5A Zn1 29.4(6) 9_665 13_655 ?
Sb5B Sb5A Zn1 150.6(6) 9_665 5_454 ?
Zn1 Sb5A Zn1 180.000(1) 13_655 5_454 ?
Sb5B Sb5A Zn1 150.6(6) 9_665 13 ?
Zn1 Sb5A Zn1 121.2(13) 13_655 13 ?
Zn1 Sb5A Zn1 58.8(13) 5_454 13 ?
Sb5B Sb5A Zn1 29.4(6) 9_665 5_554 ?
Zn1 Sb5A Zn1 58.8(13) 13_655 5_554 ?
Zn1 Sb5A Zn1 121.2(13) 5_454 5_554 ?
Zn1 Sb5A Zn1 180.0(13) 13 5_554 ?
Sb5B Sb5A Sb4 132.368(12) 9_665 . ?
Zn1 Sb5A Sb4 126.0(3) 13_655 . ?
Zn1 Sb5A Sb4 54.0(3) 5_454 . ?
Zn1 Sb5A Sb4 54.0(3) 13 . ?
Zn1 Sb5A Sb4 126.0(3) 5_554 . ?
Sb5B Sb5A Sb4 47.632(12) 9_665 9_665 ?
Zn1 Sb5A Sb4 54.0(3) 13_655 9_665 ?
Zn1 Sb5A Sb4 126.0(3) 5_454 9_665 ?
Zn1 Sb5A Sb4 126.0(3) 13 9_665 ?
Zn1 Sb5A Sb4 54.0(3) 5_554 9_665 ?
Sb4 Sb5A Sb4 180.0 . 9_665 ?
Sb5B Sb5A Sb4 47.632(12) 9_665 1_655 ?
Zn1 Sb5A Sb4 54.0(3) 13_655 1_655 ?
Zn1 Sb5A Sb4 126.0(3) 5_454 1_655 ?
Zn1 Sb5A Sb4 126.0(3) 13 1_655 ?
Zn1 Sb5A Sb4 54.0(3) 5_554 1_655 ?
Sb4 Sb5A Sb4 84.74(2) . 1_655 ?
Sb4 Sb5A Sb4 95.26(2) 9_665 1_655 ?
Sb5B Sb5A Sb4 132.368(12) 9_665 9_565 ?
Zn1 Sb5A Sb4 126.0(3) 13_655 9_565 ?
Zn1 Sb5A Sb4 54.0(3) 5_454 9_565 ?
Zn1 Sb5A Sb4 54.0(3) 13 9_565 ?
Zn1 Sb5A Sb4 126.0(3) 5_554 9_565 ?
Sb4 Sb5A Sb4 95.26(2) . 9_565 ?
Sb4 Sb5A Sb4 84.74(2) 9_665 9_565 ?
Sb4 Sb5A Sb4 180.0 1_655 9_565 ?
Sb5B Sb5A Gd1 90.0 9_665 14 ?
Zn1 Sb5A Gd1 67.6(5) 13_655 14 ?
Zn1 Sb5A Gd1 112.4(5) 5_454 14 ?
Zn1 Sb5A Gd1 67.6(5) 13 14 ?
Zn1 Sb5A Gd1 112.4(5) 5_554 14 ?
Sb4 Sb5A Gd1 117.728(8) . 14 ?
Sb4 Sb5A Gd1 62.272(8) 9_665 14 ?
Sb4 Sb5A Gd1 117.727(8) 1_655 14 ?
Sb4 Sb5A Gd1 62.273(8) 9_565 14 ?
Sb5B Sb5A Gd1 90.0 9_665 6_554 ?
Zn1 Sb5A Gd1 112.4(5) 13_655 6_554 ?
Zn1 Sb5A Gd1 67.6(5) 5_454 6_554 ?
Zn1 Sb5A Gd1 112.4(5) 13 6_554 ?
Zn1 Sb5A Gd1 67.6(5) 5_554 6_554 ?
Sb4 Sb5A Gd1 62.272(8) . 6_554 ?
Sb4 Sb5A Gd1 117.728(8) 9_665 6_554 ?
Sb4 Sb5A Gd1 62.273(8) 1_655 6_554 ?
Sb4 Sb5A Gd1 117.727(8) 9_565 6_554 ?
Gd1 Sb5A Gd1 180.000(14) 14 6_554 ?
Sb5B Sb5A Gd1 90.0 9_665 13 ?
Zn1 Sb5A Gd1 67.6(5) 13_655 13 ?
Zn1 Sb5A Gd1 112.4(5) 5_454 13 ?
Zn1 Sb5A Gd1 67.6(5) 13 13 ?
Zn1 Sb5A Gd1 112.4(5) 5_554 13 ?
Sb4 Sb5A Gd1 62.273(8) . 13 ?
Sb4 Sb5A Gd1 117.727(8) 9_665 13 ?
Sb4 Sb5A Gd1 62.273(8) 1_655 13 ?
Sb4 Sb5A Gd1 117.728(8) 9_565 13 ?
Gd1 Sb5A Gd1 78.060(16) 14 13 ?
Gd1 Sb5A Gd1 101.940(16) 6_554 13 ?
Sb5B Sb5B Zn1 144.7(7) 9_665 5_454 ?
Sb5B Sb5B Zn1 144.7(7) 9_665 13 ?
Zn1 Sb5B Zn1 70.6(14) 5_454 13 ?
Sb5B Sb5B Zn1 25.1(6) 9_665 13_655 ?
Zn1 Sb5B Zn1 169.78(18) 5_454 13_655 ?
Zn1 Sb5B Zn1 119.6(13) 13 13_655 ?
Sb5B Sb5B Zn1 25.1(6) 9_665 5_554 ?
Zn1 Sb5B Zn1 119.6(13) 5_454 5_554 ?
Zn1 Sb5B Zn1 169.78(18) 13 5_554 ?
Zn1 Sb5B Zn1 50.2(12) 13_655 5_554 ?
Sb5B Sb5B Sb4 125.98(8) 9_665 . ?
Zn1 Sb5B Sb4 61.4(3) 5_454 . ?
Zn1 Sb5B Sb4 61.4(3) 13 . ?
Zn1 Sb5B Sb4 122.15(18) 13_655 . ?
Zn1 Sb5B Sb4 122.15(18) 5_554 . ?
Sb5B Sb5B Sb4 125.98(8) 9_665 9_565 ?
Zn1 Sb5B Sb4 61.4(3) 5_454 9_565 ?
Zn1 Sb5B Sb4 61.4(3) 13 9_565 ?
Zn1 Sb5B Sb4 122.15(18) 13_655 9_565 ?
Zn1 Sb5B Sb4 122.15(18) 5_554 9_565 ?
Sb4 Sb5B Sb4 108.05(16) . 9_565 ?
Sb5B Sb5B Sb5B 180.0 9_665 9_565 ?
Zn1 Sb5B Sb5B 35.3(7) 5_454 9_565 ?
Zn1 Sb5B Sb5B 35.3(7) 13 9_565 ?
Zn1 Sb5B Sb5B 154.9(6) 13_655 9_565 ?
Zn1 Sb5B Sb5B 154.9(6) 5_554 9_565 ?
Sb4 Sb5B Sb5B 54.02(8) . 9_565 ?
Sb4 Sb5B Sb5B 54.02(8) 9_565 9_565 ?
Sb5B Sb5B Gd1 82.65(8) 9_665 14 ?
Zn1 Sb5B Gd1 123.3(5) 5_454 14 ?
Zn1 Sb5B Gd1 70.1(5) 13 14 ?
Zn1 Sb5B Gd1 63.7(4) 13_655 14 ?
Zn1 Sb5B Gd1 102.2(5) 5_554 14 ?
Sb4 Sb5B Gd1 125.49(8) . 14 ?
Sb4 Sb5B Gd1 64.51(2) 9_565 14 ?
Sb5B Sb5B Gd1 97.35(8) 9_565 14 ?
Sb5B Sb5B Gd1 82.65(8) 9_665 6_554 ?
Zn1 Sb5B Gd1 70.1(5) 5_454 6_554 ?
Zn1 Sb5B Gd1 123.3(5) 13 6_554 ?
Zn1 Sb5B Gd1 102.2(5) 13_655 6_554 ?
Zn1 Sb5B Gd1 63.7(4) 5_554 6_554 ?
Sb4 Sb5B Gd1 64.51(2) . 6_554 ?
Sb4 Sb5B Gd1 125.49(8) 9_565 6_554 ?
Sb5B Sb5B Gd1 97.35(8) 9_565 6_554 ?
Gd1 Sb5B Gd1 165.30(17) 14 6_554 ?
Sb5B Sb5B Gd1 82.65(8) 9_665 5_554 ?
Zn1 Sb5B Gd1 70.1(5) 5_454 5_554 ?
Zn1 Sb5B Gd1 123.3(5) 13 5_554 ?
Zn1 Sb5B Gd1 102.2(5) 13_655 5_554 ?
Zn1 Sb5B Gd1 63.7(4) 5_554 5_554 ?
Sb4 Sb5B Gd1 125.49(8) . 5_554 ?
Sb4 Sb5B Gd1 64.51(2) 9_565 5_554 ?
Sb5B Sb5B Gd1 97.35(8) 9_565 5_554 ?
Gd1 Sb5B Gd1 100.79(3) 14 5_554 ?
Gd1 Sb5B Gd1 77.30(2) 6_554 5_554 ?
Sb5B Sb5B Gd1 82.65(8) 9_665 13 ?
Zn1 Sb5B Gd1 123.3(5) 5_454 13 ?
Zn1 Sb5B Gd1 70.1(5) 13 13 ?
Zn1 Sb5B Gd1 63.7(4) 13_655 13 ?
Zn1 Sb5B Gd1 102.2(5) 5_554 13 ?
Sb4 Sb5B Gd1 64.51(2) . 13 ?
Sb4 Sb5B Gd1 125.49(8) 9_565 13 ?
Sb5B Sb5B Gd1 97.35(8) 9_565 13 ?
Gd1 Sb5B Gd1 77.30(2) 14 13 ?
Gd1 Sb5B Gd1 100.79(3) 6_554 13 ?
Gd1 Sb5B Gd1 165.30(17) 5_554 13 ?
Gd2 Sb6 Gd2 180.0 9 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Sb3 3.1525(5) 1_455 ?
Gd1 Sb3 3.1525(5) . ?
Gd1 Zn2 3.1538(14) . ?
Gd1 Zn1 3.245(13) 1_455 ?
Gd1 Zn1 3.245(13) . ?
Gd1 Sb1 3.2705(6) 13 ?
Gd1 Sb1 3.2705(6) 13_455 ?
Gd1 Sb5A 3.2897(5) 5_445 ?
Gd1 Sb4 3.3005(4) 13 ?
Gd1 Sb4 3.3005(4) 13_455 ?
Gd1 Sb1 3.3031(8) . ?
Gd1 Sb5B 3.3169(8) 13 ?
Gd2 Sb3 3.1399(8) . ?
Gd2 Sb3 3.1399(8) 1_455 ?
Gd2 Sb1 3.1863(7) . ?
Gd2 Sb1 3.1863(7) 2 ?
Gd2 Sb2 3.1933(7) 14_445 ?
Gd2 Sb2 3.1933(7) 13 ?
Gd2 Sb2 3.1933(7) 13_455 ?
Gd2 Sb2 3.1933(7) 14_545 ?
Gd2 Sb6 3.3113(7) . ?
Gd2 Gd1 4.0717(7) 2 ?
Zn1 Sb5B 2.027(18) 5_545 ?
Zn1 Sb5B 2.027(18) 13 ?
Zn1 Zn1 2.34(6) 9_656 ?
Zn1 Sb5A 2.386(15) 5_545 ?
Zn1 Sb5A 2.386(15) 5_445 ?
Zn1 Sb3 2.54(3) . ?
Zn1 Sb4 2.562(14) 13 ?
Zn1 Sb4 2.562(14) 5_545 ?
Zn1 Sb5B 2.763(14) 13_655 ?
Zn1 Sb5B 2.763(14) 5_445 ?
Zn1 Gd1 3.245(13) 2 ?
Zn1 Gd1 3.245(13) 1_655 ?
Zn2 Sb2 2.4795(17) 10_556 ?
Zn2 Sb2 2.4795(17) . ?
Zn2 Sb4 2.6483(16) 13_455 ?
Zn2 Sb4 2.6483(16) 13 ?
Zn2 Gd1 3.1538(14) 10_556 ?
Sb1 Sb2 2.9984(7) 13_455 ?
Sb1 Sb2 2.9984(7) 13 ?
Sb1 Sb1 3.0926(9) 13 ?
Sb1 Sb1 3.0926(9) 13_455 ?
Sb1 Gd1 3.2705(6) 13 ?
Sb1 Gd1 3.2705(6) 13_455 ?
Sb2 Sb1 2.9984(7) 13_455 ?
Sb2 Sb1 2.9984(7) 13 ?
Sb2 Gd2 3.1933(7) 13 ?
Sb2 Gd2 3.1933(7) 13_455 ?
Sb3 Gd2 3.1399(8) 1_655 ?
Sb3 Gd1 3.1525(5) 1_655 ?
Sb3 Gd1 3.1525(5) 2 ?
Sb3 Gd1 3.1525(5) 2_655 ?
Sb4 Zn1 2.562(14) 13 ?
Sb4 Zn1 2.562(14) 5_454 ?
Sb4 Zn2 2.6483(16) 13_455 ?
Sb4 Zn2 2.6483(16) 13 ?
Sb4 Sb5B 2.816(3) . ?
Sb4 Sb5B 2.816(3) 9_565 ?
Sb4 Sb5A 3.0843(7) . ?
Sb4 Sb5A 3.0843(7) 1_455 ?
Sb4 Gd1 3.3005(4) 13 ?
Sb4 Gd1 3.3005(4) 6_454 ?
Sb4 Gd1 3.3005(4) 6_554 ?
Sb4 Gd1 3.3005(4) 13_455 ?
Sb5A Sb5B 0.424(5) 9_665 ?
Sb5A Zn1 2.386(15) 13_655 ?
Sb5A Zn1 2.386(15) 5_454 ?
Sb5A Zn1 2.386(15) 13 ?
Sb5A Zn1 2.386(15) 5_554 ?
Sb5A Sb4 3.0843(7) 9_665 ?
Sb5A Sb4 3.0843(7) 1_655 ?
Sb5A Sb4 3.0843(7) 9_565 ?
Sb5A Gd1 3.2897(5) 14 ?
Sb5A Gd1 3.2897(5) 6_554 ?
Sb5A Gd1 3.2897(5) 13 ?
Sb5B Sb5B 0.849(10) 9_665 ?
Sb5B Zn1 2.027(18) 5_454 ?
Sb5B Zn1 2.027(18) 13 ?
Sb5B Zn1 2.763(14) 13_655 ?
Sb5B Zn1 2.763(14) 5_554 ?
Sb5B Sb4 2.816(3) 9_565 ?
Sb5B Sb5B 3.308(10) 9_565 ?
Sb5B Gd1 3.3169(8) 14 ?
Sb5B Gd1 3.3169(8) 6_554 ?
Sb5B Gd1 3.3169(8) 5_554 ?
Sb5B Gd1 3.3169(8) 13 ?
Sb6 Gd2 3.3113(7) 9 ?
