#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323977.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_4323977
loop_
_publ_author_name
'Chwanchin Wang'
'Timothy Hughbanks'
_publ_section_title
;
 New Zr6MTe2 (M = Mn, Fe, Co, Ni, Ru, Pt), Zr6Fe0.6Se2.4, and
 Zr6Fe0.57S2.43 Intermetallics: Structural Links between Binary (Zr,Hf)3M
 Alloys and Porous Metal-Rich Tellurides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6987
_journal_page_last               6994
_journal_paper_doi               10.1021/ic960610t
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'Fe0.57 S2.43 Zr6'
_chemical_formula_weight         657.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.519(4)
_cell_length_b                   15.436(2)
_cell_length_c                   3.4966(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      15
_cell_volume                     675.7(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1863
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1132
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.724
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.459
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.417
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.568
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_obs          0.0523
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1236
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          751
_reflns_number_total             1132
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960610t_3.cif
_cod_data_source_block           Zr6Fe0.57S2.43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        675.8(3)
_cod_database_code               4323977
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.12060(13) 0.08511(10) 0.0000 0.0100(4) Uani 1 d S .
Zr2 Zr 0.19586(12) 0.29407(10) 0.0000 0.0093(4) Uani 1 d S .
Zr3 Zr 0.47324(12) 0.89470(10) 0.0000 0.0116(4) Uani 1 d S .
Zr4 Zr 0.08397(12) 0.75081(10) 0.0000 0.0091(4) Uani 1 d S .
Zr5 Zr 0.16561(13) 0.52127(11) 0.0000 0.0118(4) Uani 1 d S .
Zr6 Zr 0.41193(12) 0.42077(10) 0.0000 0.0097(4) Uani 1 d S .
S1 S 0.3143(3) 0.1521(3) 0.0000 0.0095(8) Uani 1 d S .
S2 S 0.4326(3) 0.7116(3) 0.0000 0.0098(8) Uani 1 d S .
S3 S 0.2433(2) 0.9123(2) 0.0000 0.0139(9) Uani 0.43(3) d SP .
Fe1 Fe 0.2433(2) 0.9123(2) 0.0000 0.0139(9) Uani 0.57(3) d SP .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
S1 Zr1 S2 86.76(11) . 3_545 ?
S1 Zr1 S2 86.76(11) . 3_544 ?
S2 Zr1 S2 80.57(12) 3_545 3_544 ?
S1 Zr1 Fe1 83.18(11) . 1_545 ?
S2 Zr1 Fe1 138.47(7) 3_545 1_545 ?
S2 Zr1 Fe1 138.47(7) 3_544 1_545 ?
S1 Zr1 S3 83.18(11) . 1_545 ?
S2 Zr1 S3 138.47(7) 3_545 1_545 ?
S2 Zr1 S3 138.47(7) 3_544 1_545 ?
Fe1 Zr1 S3 0.00(11) 1_545 1_545 ?
S1 Zr1 Zr6 116.16(8) . 3_544 ?
S2 Zr1 Zr6 157.04(10) 3_545 3_544 ?
S2 Zr1 Zr6 101.14(7) 3_544 3_544 ?
Fe1 Zr1 Zr6 50.06(5) 1_545 3_544 ?
S3 Zr1 Zr6 50.06(5) 1_545 3_544 ?
S1 Zr1 Zr6 116.16(8) . 3_545 ?
S2 Zr1 Zr6 101.14(7) 3_545 3_545 ?
S2 Zr1 Zr6 157.04(10) 3_544 3_545 ?
Fe1 Zr1 Zr6 50.06(5) 1_545 3_545 ?
S3 Zr1 Zr6 50.06(5) 1_545 3_545 ?
Zr6 Zr1 Zr6 68.47(5) 3_544 3_545 ?
S1 Zr1 Zr6 140.84(6) . 7_565 ?
S2 Zr1 Zr6 100.11(9) 3_545 7_565 ?
S2 Zr1 Zr6 57.08(9) 3_544 7_565 ?
Fe1 Zr1 Zr6 112.92(7) 1_545 7_565 ?
S3 Zr1 Zr6 112.92(7) 1_545 7_565 ?
Zr6 Zr1 Zr6 63.56(6) 3_544 7_565 ?
Zr6 Zr1 Zr6 100.39(5) 3_545 7_565 ?
S1 Zr1 Zr6 140.84(6) . 7_566 ?
S2 Zr1 Zr6 57.08(9) 3_545 7_566 ?
S2 Zr1 Zr6 100.11(9) 3_544 7_566 ?
Fe1 Zr1 Zr6 112.92(7) 1_545 7_566 ?
S3 Zr1 Zr6 112.92(7) 1_545 7_566 ?
Zr6 Zr1 Zr6 100.39(5) 3_544 7_566 ?
Zr6 Zr1 Zr6 63.56(6) 3_545 7_566 ?
Zr6 Zr1 Zr6 67.56(5) 7_565 7_566 ?
S1 Zr1 Zr5 51.67(7) . 3_545 ?
S2 Zr1 Zr5 94.12(8) 3_545 3_545 ?
S2 Zr1 Zr5 138.40(10) 3_544 3_545 ?
Fe1 Zr1 Zr5 49.12(6) 1_545 3_545 ?
S3 Zr1 Zr5 49.12(6) 1_545 3_545 ?
Zr6 Zr1 Zr5 99.11(6) 3_544 3_545 ?
Zr6 Zr1 Zr5 64.55(5) 3_545 3_545 ?
Zr6 Zr1 Zr5 161.20(7) 7_565 3_545 ?
Zr6 Zr1 Zr5 111.43(3) 7_566 3_545 ?
S1 Zr1 Zr5 51.67(7) . 3_544 ?
S2 Zr1 Zr5 138.40(10) 3_545 3_544 ?
S2 Zr1 Zr5 94.12(8) 3_544 3_544 ?
Fe1 Zr1 Zr5 49.12(6) 1_545 3_544 ?
S3 Zr1 Zr5 49.12(6) 1_545 3_544 ?
Zr6 Zr1 Zr5 64.55(5) 3_544 3_544 ?
Zr6 Zr1 Zr5 99.11(6) 3_545 3_544 ?
Zr6 Zr1 Zr5 111.43(3) 7_565 3_544 ?
Zr6 Zr1 Zr5 161.20(7) 7_566 3_544 ?
Zr5 Zr1 Zr5 63.02(5) 3_545 3_544 ?
S1 Zr1 Zr2 50.61(9) . . ?
S2 Zr1 Zr2 51.40(8) 3_545 . ?
S2 Zr1 Zr2 51.40(8) 3_544 . ?
Fe1 Zr1 Zr2 133.79(9) 1_545 . ?
S3 Zr1 Zr2 133.79(9) 1_545 . ?
Zr6 Zr1 Zr2 145.11(3) 3_544 . ?
Zr6 Zr1 Zr2 145.11(3) 3_545 . ?
Zr6 Zr1 Zr2 105.11(5) 7_565 . ?
Zr6 Zr1 Zr2 105.11(5) 7_566 . ?
Zr5 Zr1 Zr2 93.35(5) 3_545 . ?
Zr5 Zr1 Zr2 93.35(5) 3_544 . ?
Fe1 Zr2 S3 0.0(2) 3_545 3_545 ?
Fe1 Zr2 Fe1 82.98(10) 3_545 3_544 ?
S3 Zr2 Fe1 82.98(10) 3_545 3_544 ?
Fe1 Zr2 S3 82.98(10) 3_545 3_544 ?
S3 Zr2 S3 82.98(10) 3_545 3_544 ?
Fe1 Zr2 S3 0.0(2) 3_544 3_544 ?
Fe1 Zr2 S1 114.25(9) 3_545 . ?
S3 Zr2 S1 114.25(9) 3_545 . ?
Fe1 Zr2 S1 114.25(9) 3_544 . ?
S3 Zr2 S1 114.25(9) 3_544 . ?
Fe1 Zr2 S2 158.19(13) 3_545 3_544 ?
S3 Zr2 S2 158.19(13) 3_545 3_544 ?
Fe1 Zr2 S2 93.96(8) 3_544 3_544 ?
S3 Zr2 S2 93.96(8) 3_544 3_544 ?
S1 Zr2 S2 86.75(11) . 3_544 ?
Fe1 Zr2 S2 93.96(8) 3_545 3_545 ?
S3 Zr2 S2 93.96(8) 3_545 3_545 ?
Fe1 Zr2 S2 158.19(13) 3_544 3_545 ?
S3 Zr2 S2 158.19(13) 3_544 3_545 ?
S1 Zr2 S2 86.75(11) . 3_545 ?
S2 Zr2 S2 80.88(12) 3_544 3_545 ?
Fe1 Zr2 Zr3 102.74(9) 3_545 3_544 ?
S3 Zr2 Zr3 102.74(9) 3_545 3_544 ?
Fe1 Zr2 Zr3 59.07(7) 3_544 3_544 ?
S3 Zr2 Zr3 59.07(7) 3_544 3_544 ?
S1 Zr2 Zr3 141.62(5) . 3_544 ?
S2 Zr2 Zr3 58.17(9) 3_544 3_544 ?
S2 Zr2 Zr3 101.05(9) 3_545 3_544 ?
Fe1 Zr2 Zr3 59.07(7) 3_545 3_545 ?
S3 Zr2 Zr3 59.07(7) 3_545 3_545 ?
Fe1 Zr2 Zr3 102.74(9) 3_544 3_545 ?
S3 Zr2 Zr3 102.74(9) 3_544 3_545 ?
S1 Zr2 Zr3 141.62(5) . 3_545 ?
S2 Zr2 Zr3 101.05(9) 3_544 3_545 ?
S2 Zr2 Zr3 58.17(9) 3_545 3_545 ?
Zr3 Zr2 Zr3 67.32(5) 3_544 3_545 ?
Fe1 Zr2 Zr4 63.39(7) 3_545 3_545 ?
S3 Zr2 Zr4 63.39(7) 3_545 3_545 ?
Fe1 Zr2 Zr4 104.33(8) 3_544 3_545 ?
S3 Zr2 Zr4 104.33(8) 3_544 3_545 ?
S1 Zr2 Zr4 50.98(7) . 3_545 ?
S2 Zr2 Zr4 137.68(10) 3_544 3_545 ?
S2 Zr2 Zr4 93.36(8) 3_545 3_545 ?
Zr3 Zr2 Zr4 160.86(6) 3_544 3_545 ?
Zr3 Zr2 Zr4 111.28(3) 3_545 3_545 ?
Fe1 Zr2 Zr4 104.33(8) 3_545 3_544 ?
S3 Zr2 Zr4 104.33(8) 3_545 3_544 ?
Fe1 Zr2 Zr4 63.39(7) 3_544 3_544 ?
S3 Zr2 Zr4 63.39(7) 3_544 3_544 ?
S1 Zr2 Zr4 50.98(7) . 3_544 ?
S2 Zr2 Zr4 93.36(8) 3_544 3_544 ?
S2 Zr2 Zr4 137.68(10) 3_545 3_544 ?
Zr3 Zr2 Zr4 111.28(3) 3_544 3_544 ?
Zr3 Zr2 Zr4 160.86(6) 3_545 3_544 ?
Zr4 Zr2 Zr4 63.31(4) 3_545 3_544 ?
Fe1 Zr2 Zr6 50.29(6) 3_545 . ?
S3 Zr2 Zr6 50.29(6) 3_545 . ?
Fe1 Zr2 Zr6 50.29(6) 3_544 . ?
S3 Zr2 Zr6 50.29(6) 3_544 . ?
S1 Zr2 Zr6 91.78(9) . . ?
S2 Zr2 Zr6 139.50(6) 3_544 . ?
S2 Zr2 Zr6 139.50(6) 3_545 . ?
Zr3 Zr2 Zr6 104.79(5) 3_544 . ?
Zr3 Zr2 Zr6 104.79(5) 3_545 . ?
Zr4 Zr2 Zr6 56.43(4) 3_545 . ?
Zr4 Zr2 Zr6 56.43(4) 3_544 . ?
S1 Zr3 S2 84.99(12) 5_665 . ?
S1 Zr3 S3 170.17(12) 5_665 . ?
S2 Zr3 S3 85.18(11) . . ?
S1 Zr3 Fe1 170.17(12) 5_665 . ?
S2 Zr3 Fe1 85.18(11) . . ?
S3 Zr3 Fe1 0.00(13) . . ?
S1 Zr3 Zr5 134.12(7) 5_665 3 ?
S2 Zr3 Zr5 120.89(8) . 3 ?
S3 Zr3 Zr5 52.53(6) . 3 ?
Fe1 Zr3 Zr5 52.53(6) . 3 ?
S1 Zr3 Zr5 134.12(7) 5_665 3_554 ?
S2 Zr3 Zr5 120.89(8) . 3_554 ?
S3 Zr3 Zr5 52.53(6) . 3_554 ?
Fe1 Zr3 Zr5 52.53(6) . 3_554 ?
Zr5 Zr3 Zr5 67.54(5) 3 3_554 ?
S1 Zr3 Zr2 121.22(8) 5_665 3_554 ?
S2 Zr3 Zr2 52.89(6) . 3_554 ?
S3 Zr3 Zr2 51.54(6) . 3_554 ?
Fe1 Zr3 Zr2 51.54(6) . 3_554 ?
Zr5 Zr3 Zr2 104.07(6) 3 3_554 ?
Zr5 Zr3 Zr2 68.09(5) 3_554 3_554 ?
S1 Zr3 Zr2 121.22(8) 5_665 3 ?
S2 Zr3 Zr2 52.89(6) . 3 ?
S3 Zr3 Zr2 51.54(6) . 3 ?
Fe1 Zr3 Zr2 51.54(6) . 3 ?
Zr5 Zr3 Zr2 68.09(5) 3 3 ?
Zr5 Zr3 Zr2 104.07(6) 3_554 3 ?
Zr2 Zr3 Zr2 67.32(5) 3_554 3 ?
S1 Zr3 Zr4 52.51(7) 5_665 7_675 ?
S2 Zr3 Zr4 51.63(7) . 7_675 ?
S3 Zr3 Zr4 120.16(7) . 7_675 ?
Fe1 Zr3 Zr4 120.16(7) . 7_675 ?
Zr5 Zr3 Zr4 171.69(7) 3 7_675 ?
Zr5 Zr3 Zr4 112.06(3) 3_554 7_675 ?
Zr2 Zr3 Zr4 68.80(5) 3_554 7_675 ?
Zr2 Zr3 Zr4 104.51(6) 3 7_675 ?
S1 Zr3 Zr4 52.51(7) 5_665 7_676 ?
S2 Zr3 Zr4 51.63(7) . 7_676 ?
S3 Zr3 Zr4 120.16(7) . 7_676 ?
Fe1 Zr3 Zr4 120.16(7) . 7_676 ?
Zr5 Zr3 Zr4 112.06(3) 3 7_676 ?
Zr5 Zr3 Zr4 171.69(7) 3_554 7_676 ?
Zr2 Zr3 Zr4 104.51(6) 3_554 7_676 ?
Zr2 Zr3 Zr4 68.80(5) 3 7_676 ?
Zr4 Zr3 Zr4 67.04(5) 7_675 7_676 ?
S1 Zr3 Zr5 52.33(7) 5_665 7_676 ?
S2 Zr3 Zr5 121.63(8) . 7_676 ?
S3 Zr3 Zr5 134.52(6) . 7_676 ?
Fe1 Zr3 Zr5 134.52(6) . 7_676 ?
Zr5 Zr3 Zr5 82.09(5) 3 7_676 ?
Zr5 Zr3 Zr5 117.46(6) 3_554 7_676 ?
Zr2 Zr3 Zr5 173.24(7) 3_554 7_676 ?
Zr2 Zr3 Zr5 113.33(3) 3 7_676 ?
Zr4 Zr3 Zr5 104.84(6) 7_675 7_676 ?
Zr4 Zr3 Zr5 70.20(5) 7_676 7_676 ?
S1 Zr3 Zr5 52.33(7) 5_665 7_675 ?
S2 Zr3 Zr5 121.63(8) . 7_675 ?
S3 Zr3 Zr5 134.52(6) . 7_675 ?
Fe1 Zr3 Zr5 134.52(6) . 7_675 ?
Zr5 Zr3 Zr5 117.46(6) 3 7_675 ?
Zr5 Zr3 Zr5 82.09(5) 3_554 7_675 ?
Zr2 Zr3 Zr5 113.33(3) 3_554 7_675 ?
Zr2 Zr3 Zr5 173.24(7) 3 7_675 ?
Zr4 Zr3 Zr5 70.20(5) 7_675 7_675 ?
Zr4 Zr3 Zr5 104.84(6) 7_676 7_675 ?
Zr5 Zr3 Zr5 65.17(5) 7_676 7_675 ?
S2 Zr4 S2 82.85(12) 7_575 7_576 ?
S2 Zr4 S1 91.97(9) 7_575 3_554 ?
S2 Zr4 S1 155.35(14) 7_576 3_554 ?
S2 Zr4 S1 155.35(14) 7_575 3 ?
S2 Zr4 S1 91.97(9) 7_576 3 ?
S1 Zr4 S1 82.73(12) 3_554 3 ?
S2 Zr4 Zr6 101.29(10) 7_575 3 ?
S2 Zr4 Zr6 57.45(9) 7_576 3 ?
S1 Zr4 Zr6 146.89(10) 3_554 3 ?
S1 Zr4 Zr6 96.01(7) 3 3 ?
S2 Zr4 Zr6 57.45(9) 7_575 3_554 ?
S2 Zr4 Zr6 101.29(10) 7_576 3_554 ?
S1 Zr4 Zr6 96.01(7) 3_554 3_554 ?
S1 Zr4 Zr6 146.89(10) 3 3_554 ?
Zr6 Zr4 Zr6 67.36(5) 3 3_554 ?
S2 Zr4 Zr3 58.44(9) 7_575 7_575 ?
S2 Zr4 Zr3 101.97(10) 7_576 7_575 ?
S1 Zr4 Zr3 55.76(9) 3_554 7_575 ?
S1 Zr4 Zr3 99.63(10) 3 7_575 ?
Zr6 Zr4 Zr3 154.64(7) 3 7_575 ?
Zr6 Zr4 Zr3 106.93(3) 3_554 7_575 ?
S2 Zr4 Zr3 101.97(10) 7_575 7_576 ?
S2 Zr4 Zr3 58.44(9) 7_576 7_576 ?
S1 Zr4 Zr3 99.63(10) 3_554 7_576 ?
S1 Zr4 Zr3 55.76(9) 3 7_576 ?
Zr6 Zr4 Zr3 106.93(3) 3 7_576 ?
Zr6 Zr4 Zr3 154.64(7) 3_554 7_576 ?
Zr3 Zr4 Zr3 67.04(5) 7_575 7_576 ?
S2 Zr4 Fe1 106.05(10) 7_575 . ?
S2 Zr4 Fe1 106.05(10) 7_576 . ?
S1 Zr4 Fe1 98.54(10) 3_554 . ?
S1 Zr4 Fe1 98.54(10) 3 . ?
Zr6 Zr4 Fe1 48.72(5) 3 . ?
Zr6 Zr4 Fe1 48.72(5) 3_554 . ?
Zr3 Zr4 Fe1 145.84(3) 7_575 . ?
Zr3 Zr4 Fe1 145.84(3) 7_576 . ?
S2 Zr4 Zr2 153.68(11) 7_575 3 ?
S2 Zr4 Zr2 101.64(7) 7_576 3 ?
S1 Zr4 Zr2 93.66(9) 3_554 3 ?
S1 Zr4 Zr2 50.97(9) 3 3 ?
Zr6 Zr4 Zr2 61.89(4) 3 3 ?
Zr6 Zr4 Zr2 96.36(5) 3_554 3 ?
Zr3 Zr4 Zr2 142.58(6) 7_575 3 ?
Zr3 Zr4 Zr2 102.39(4) 7_576 3 ?
Fe1 Zr4 Zr2 47.67(5) . 3 ?
S2 Zr4 Zr2 101.64(7) 7_575 3_554 ?
S2 Zr4 Zr2 153.68(11) 7_576 3_554 ?
S1 Zr4 Zr2 50.97(9) 3_554 3_554 ?
S1 Zr4 Zr2 93.66(9) 3 3_554 ?
Zr6 Zr4 Zr2 96.36(5) 3 3_554 ?
Zr6 Zr4 Zr2 61.89(4) 3_554 3_554 ?
Zr3 Zr4 Zr2 102.39(4) 7_575 3_554 ?
Zr3 Zr4 Zr2 142.58(6) 7_576 3_554 ?
Fe1 Zr4 Zr2 47.67(5) . 3_554 ?
Zr2 Zr4 Zr2 63.31(4) 3 3_554 ?
S2 Zr4 Zr4 131.43(6) 7_575 1_556 ?
S2 Zr4 Zr4 48.57(6) 7_576 1_556 ?
S1 Zr4 Zr4 131.37(6) 3_554 1_556 ?
S1 Zr4 Zr4 48.63(6) 3 1_556 ?
Zr6 Zr4 Zr4 56.32(2) 3 1_556 ?
Zr6 Zr4 Zr4 123.68(2) 3_554 1_556 ?
Zr3 Zr4 Zr4 123.52(2) 7_575 1_556 ?
Zr3 Zr4 Zr4 56.48(2) 7_576 1_556 ?
Fe1 Zr4 Zr4 90.0 . 1_556 ?
Zr2 Zr4 Zr4 58.34(2) 3 1_556 ?
Zr2 Zr4 Zr4 121.66(2) 3_554 1_556 ?
Fe1 Zr5 S3 0.0(2) 3_544 3_544 ?
Fe1 Zr5 Fe1 81.41(10) 3_544 3_545 ?
S3 Zr5 Fe1 81.41(10) 3_544 3_545 ?
Fe1 Zr5 S3 81.41(10) 3_544 3_545 ?
S3 Zr5 S3 81.41(10) 3_544 3_545 ?
Fe1 Zr5 S3 0.0(2) 3_545 3_545 ?
Fe1 Zr5 S1 149.03(12) 3_544 3 ?
S3 Zr5 S1 149.03(12) 3_544 3 ?
Fe1 Zr5 S1 90.44(8) 3_545 3 ?
S3 Zr5 S1 90.44(8) 3_545 3 ?
Fe1 Zr5 S1 90.44(8) 3_544 3_554 ?
S3 Zr5 S1 90.44(8) 3_544 3_554 ?
Fe1 Zr5 S1 149.03(12) 3_545 3_554 ?
S3 Zr5 S1 149.03(12) 3_545 3_554 ?
S1 Zr5 S1 81.32(12) 3 3_554 ?
Fe1 Zr5 Zr3 58.85(7) 3_544 3_544 ?
S3 Zr5 Zr3 58.85(7) 3_544 3_544 ?
Fe1 Zr5 Zr3 101.99(8) 3_545 3_544 ?
S3 Zr5 Zr3 101.99(8) 3_545 3_544 ?
S1 Zr5 Zr3 151.82(10) 3 3_544 ?
S1 Zr5 Zr3 99.04(7) 3_554 3_544 ?
Fe1 Zr5 Zr3 101.99(8) 3_544 3_545 ?
S3 Zr5 Zr3 101.99(8) 3_544 3_545 ?
Fe1 Zr5 Zr3 58.85(7) 3_545 3_545 ?
S3 Zr5 Zr3 58.85(7) 3_545 3_545 ?
S1 Zr5 Zr3 99.04(7) 3 3_545 ?
S1 Zr5 Zr3 151.82(10) 3_554 3_545 ?
Zr3 Zr5 Zr3 67.54(5) 3_544 3_545 ?
Fe1 Zr5 Zr3 102.41(6) 3_544 7_575 ?
S3 Zr5 Zr3 102.41(6) 3_544 7_575 ?
Fe1 Zr5 Zr3 156.55(9) 3_545 7_575 ?
S3 Zr5 Zr3 156.55(9) 3_545 7_575 ?
S1 Zr5 Zr3 96.88(9) 3 7_575 ?
S1 Zr5 Zr3 54.40(8) 3_554 7_575 ?
Zr3 Zr5 Zr3 62.54(6) 3_544 7_575 ?
Zr3 Zr5 Zr3 97.91(5) 3_545 7_575 ?
Fe1 Zr5 Zr3 156.55(9) 3_544 7_576 ?
S3 Zr5 Zr3 156.55(9) 3_544 7_576 ?
Fe1 Zr5 Zr3 102.41(6) 3_545 7_576 ?
S3 Zr5 Zr3 102.41(6) 3_545 7_576 ?
S1 Zr5 Zr3 54.40(8) 3 7_576 ?
S1 Zr5 Zr3 96.88(9) 3_554 7_576 ?
Zr3 Zr5 Zr3 97.91(5) 3_544 7_576 ?
Zr3 Zr5 Zr3 62.54(6) 3_545 7_576 ?
Zr3 Zr5 Zr3 65.18(5) 7_575 7_576 ?
Fe1 Zr5 Zr1 100.69(8) 3_544 3 ?
S3 Zr5 Zr1 100.69(8) 3_544 3 ?
Fe1 Zr5 Zr1 60.25(7) 3_545 3 ?
S3 Zr5 Zr1 60.25(7) 3_545 3 ?
S1 Zr5 Zr1 50.41(8) 3 3 ?
S1 Zr5 Zr1 92.51(9) 3_554 3 ?
Zr3 Zr5 Zr1 156.28(7) 3_544 3 ?
Zr3 Zr5 Zr1 109.54(3) 3_545 3 ?
Zr3 Zr5 Zr1 139.22(7) 7_575 3 ?
Zr3 Zr5 Zr1 101.20(4) 7_576 3 ?
Fe1 Zr5 Zr1 60.25(7) 3_544 3_554 ?
S3 Zr5 Zr1 60.25(7) 3_544 3_554 ?
Fe1 Zr5 Zr1 100.69(8) 3_545 3_554 ?
S3 Zr5 Zr1 100.69(8) 3_545 3_554 ?
S1 Zr5 Zr1 92.51(9) 3 3_554 ?
S1 Zr5 Zr1 50.41(8) 3_554 3_554 ?
Zr3 Zr5 Zr1 109.54(3) 3_544 3_554 ?
Zr3 Zr5 Zr1 156.28(7) 3_545 3_554 ?
Zr3 Zr5 Zr1 101.20(4) 7_575 3_554 ?
Zr3 Zr5 Zr1 139.22(7) 7_576 3_554 ?
Zr1 Zr5 Zr1 63.02(5) 3 3_554 ?
Fe1 Zr6 S3 0.0(2) 3_544 3_544 ?
Fe1 Zr6 Fe1 83.82(10) 3_544 3_545 ?
S3 Zr6 Fe1 83.82(10) 3_544 3_545 ?
Fe1 Zr6 S3 83.82(10) 3_544 3_545 ?
S3 Zr6 S3 83.82(10) 3_544 3_545 ?
Fe1 Zr6 S3 0.0(2) 3_545 3_545 ?
Fe1 Zr6 S2 118.40(9) 3_544 5_665 ?
S3 Zr6 S2 118.40(9) 3_544 5_665 ?
Fe1 Zr6 S2 118.40(9) 3_545 5_665 ?
S3 Zr6 S2 118.40(9) 3_545 5_665 ?
Fe1 Zr6 Zr1 108.63(9) 3_544 3 ?
S3 Zr6 Zr1 108.63(9) 3_544 3 ?
Fe1 Zr6 Zr1 64.40(8) 3_545 3 ?
S3 Zr6 Zr1 64.40(8) 3_545 3 ?
S2 Zr6 Zr1 132.96(7) 5_665 3 ?
Fe1 Zr6 Zr1 64.40(8) 3_544 3_554 ?
S3 Zr6 Zr1 64.40(8) 3_544 3_554 ?
Fe1 Zr6 Zr1 108.63(9) 3_545 3_554 ?
S3 Zr6 Zr1 108.63(9) 3_545 3_554 ?
S2 Zr6 Zr1 132.96(7) 5_665 3_554 ?
Zr1 Zr6 Zr1 68.47(5) 3 3_554 ?
Fe1 Zr6 Zr1 170.65(7) 3_544 7_666 ?
S3 Zr6 Zr1 170.65(7) 3_544 7_666 ?
Fe1 Zr6 Zr1 104.12(5) 3_545 7_666 ?
S3 Zr6 Zr1 104.12(5) 3_545 7_666 ?
S2 Zr6 Zr1 53.57(7) 5_665 7_666 ?
Zr1 Zr6 Zr1 79.61(5) 3 7_666 ?
Zr1 Zr6 Zr1 116.44(5) 3_554 7_666 ?
Fe1 Zr6 Zr1 104.12(5) 3_544 7_665 ?
S3 Zr6 Zr1 104.12(5) 3_544 7_665 ?
Fe1 Zr6 Zr1 170.65(7) 3_545 7_665 ?
S3 Zr6 Zr1 170.65(7) 3_545 7_665 ?
S2 Zr6 Zr1 53.57(7) 5_665 7_665 ?
Zr1 Zr6 Zr1 116.44(5) 3 7_665 ?
Zr1 Zr6 Zr1 79.61(5) 3_554 7_665 ?
Zr1 Zr6 Zr1 67.56(5) 7_666 7_665 ?
Fe1 Zr6 Zr4 66.42(8) 3_544 3_544 ?
S3 Zr6 Zr4 66.42(8) 3_544 3_544 ?
Fe1 Zr6 Zr4 109.92(9) 3_545 3_544 ?
S3 Zr6 Zr4 109.92(9) 3_545 3_544 ?
S2 Zr6 Zr4 52.14(7) 5_665 3_544 ?
Zr1 Zr6 Zr4 173.34(7) 3 3_544 ?
Zr1 Zr6 Zr4 111.67(3) 3_554 3_544 ?
Zr1 Zr6 Zr4 105.71(6) 7_666 3_544 ?
Zr1 Zr6 Zr4 69.76(4) 7_665 3_544 ?
Fe1 Zr6 Zr4 109.92(9) 3_544 3_545 ?
S3 Zr6 Zr4 109.92(9) 3_544 3_545 ?
Fe1 Zr6 Zr4 66.42(8) 3_545 3_545 ?
S3 Zr6 Zr4 66.42(8) 3_545 3_545 ?
S2 Zr6 Zr4 52.14(7) 5_665 3_545 ?
Zr1 Zr6 Zr4 111.67(3) 3 3_545 ?
Zr1 Zr6 Zr4 173.34(7) 3_554 3_545 ?
Zr1 Zr6 Zr4 69.76(4) 7_666 3_545 ?
Zr1 Zr6 Zr4 105.71(6) 7_665 3_545 ?
Zr4 Zr6 Zr4 67.35(5) 3_544 3_545 ?
Fe1 Zr6 Zr6 122.31(8) 3_544 5_665 ?
S3 Zr6 Zr6 122.31(8) 3_544 5_665 ?
Fe1 Zr6 Zr6 122.31(8) 3_545 5_665 ?
S3 Zr6 Zr6 122.31(8) 3_545 5_665 ?
S2 Zr6 Zr6 94.36(11) 5_665 5_665 ?
Zr1 Zr6 Zr6 58.77(5) 3 5_665 ?
Zr1 Zr6 Zr6 58.77(5) 3_554 5_665 ?
Zr1 Zr6 Zr6 57.67(5) 7_666 5_665 ?
Zr1 Zr6 Zr6 57.67(5) 7_665 5_665 ?
Zr4 Zr6 Zr6 127.38(6) 3_544 5_665 ?
Zr4 Zr6 Zr6 127.38(6) 3_545 5_665 ?
Zr1 S1 Zr2 79.02(11) . . ?
Zr1 S1 Zr4 131.97(9) . 3_545 ?
Zr2 S1 Zr4 78.06(11) . 3_545 ?
Zr1 S1 Zr4 131.97(9) . 3_544 ?
Zr2 S1 Zr4 78.06(11) . 3_544 ?
Zr4 S1 Zr4 82.74(12) 3_545 3_544 ?
Zr1 S1 Zr5 77.93(10) . 3_544 ?
Zr2 S1 Zr5 132.53(9) . 3_544 ?
Zr4 S1 Zr5 145.0(2) 3_545 3_544 ?
Zr4 S1 Zr5 87.57(6) 3_544 3_544 ?
Zr1 S1 Zr5 77.93(10) . 3_545 ?
Zr2 S1 Zr5 132.53(9) . 3_545 ?
Zr4 S1 Zr5 87.57(6) 3_545 3_545 ?
Zr4 S1 Zr5 145.0(2) 3_544 3_545 ?
Zr5 S1 Zr5 81.32(12) 3_544 3_545 ?
Zr1 S1 Zr3 141.7(2) . 5_665 ?
Zr2 S1 Zr3 139.3(2) . 5_665 ?
Zr4 S1 Zr3 71.72(9) 3_545 5_665 ?
Zr4 S1 Zr3 71.72(9) 3_544 5_665 ?
Zr5 S1 Zr3 73.26(10) 3_544 5_665 ?
Zr5 S1 Zr3 73.26(10) 3_545 5_665 ?
Zr4 S2 Zr4 82.85(12) 7_676 7_675 ?
Zr4 S2 Zr2 138.9(2) 7_676 3_554 ?
Zr4 S2 Zr2 83.97(7) 7_675 3_554 ?
Zr4 S2 Zr2 83.97(7) 7_676 3 ?
Zr4 S2 Zr2 138.9(2) 7_675 3 ?
Zr2 S2 Zr2 80.88(12) 3_554 3 ?
Zr4 S2 Zr1 139.7(2) 7_676 3_554 ?
Zr4 S2 Zr1 84.69(7) 7_675 3_554 ?
Zr2 S2 Zr1 76.97(7) 3_554 3_554 ?
Zr2 S2 Zr1 127.8(2) 3 3_554 ?
Zr4 S2 Zr1 84.69(7) 7_676 3 ?
Zr4 S2 Zr1 139.7(2) 7_675 3 ?
Zr2 S2 Zr1 127.8(2) 3_554 3 ?
Zr2 S2 Zr1 76.97(7) 3 3 ?
Zr1 S2 Zr1 80.57(13) 3_554 3 ?
Zr4 S2 Zr6 70.41(10) 7_676 5_665 ?
Zr4 S2 Zr6 70.41(10) 7_675 5_665 ?
Zr2 S2 Zr6 138.90(7) 3_554 5_665 ?
Zr2 S2 Zr6 138.90(7) 3 5_665 ?
Zr1 S2 Zr6 69.34(10) 3_554 5_665 ?
Zr1 S2 Zr6 69.34(10) 3 5_665 ?
Zr4 S2 Zr3 69.94(10) 7_676 . ?
Zr4 S2 Zr3 69.94(10) 7_675 . ?
Zr2 S2 Zr3 68.95(10) 3_554 . ?
Zr2 S2 Zr3 68.95(10) 3 . ?
Zr1 S2 Zr3 138.95(7) 3_554 . ?
Zr1 S2 Zr3 138.95(7) 3 . ?
Zr6 S2 Zr3 126.20(14) 5_665 . ?
Zr6 S3 Zr6 83.82(10) 3_554 3 ?
Zr6 S3 Zr2 78.83(6) 3_554 3_554 ?
Zr6 S3 Zr2 133.75(14) 3 3_554 ?
Zr6 S3 Zr2 133.75(14) 3_554 3 ?
Zr6 S3 Zr2 78.83(6) 3 3 ?
Zr2 S3 Zr2 82.98(10) 3_554 3 ?
Zr6 S3 Zr5 136.04(13) 3_554 3 ?
Zr6 S3 Zr5 81.29(6) 3 3 ?
Zr2 S3 Zr5 138.00(13) 3_554 3 ?
Zr2 S3 Zr5 83.06(6) 3 3 ?
Zr6 S3 Zr5 81.29(6) 3_554 3_554 ?
Zr6 S3 Zr5 136.04(13) 3 3_554 ?
Zr2 S3 Zr5 83.06(6) 3_554 3_554 ?
Zr2 S3 Zr5 138.00(13) 3 3_554 ?
Zr5 S3 Zr5 81.41(10) 3 3_554 ?
Zr6 S3 Zr3 138.07(5) 3_554 . ?
Zr6 S3 Zr3 138.07(5) 3 . ?
Zr2 S3 Zr3 69.39(8) 3_554 . ?
Zr2 S3 Zr3 69.39(8) 3 . ?
Zr5 S3 Zr3 68.62(8) 3 . ?
Zr5 S3 Zr3 68.62(8) 3_554 . ?
Zr6 S3 Zr1 65.55(8) 3_554 1_565 ?
Zr6 S3 Zr1 65.55(8) 3 1_565 ?
Zr2 S3 Zr1 137.99(5) 3_554 1_565 ?
Zr2 S3 Zr1 137.99(5) 3 1_565 ?
Zr5 S3 Zr1 70.63(8) 3 1_565 ?
Zr5 S3 Zr1 70.63(8) 3_554 1_565 ?
Zr3 S3 Zr1 125.31(12) . 1_565 ?
Zr6 Fe1 Zr6 83.82(10) 3_554 3 ?
Zr6 Fe1 Zr2 78.83(6) 3_554 3_554 ?
Zr6 Fe1 Zr2 133.75(14) 3 3_554 ?
Zr6 Fe1 Zr2 133.75(14) 3_554 3 ?
Zr6 Fe1 Zr2 78.83(6) 3 3 ?
Zr2 Fe1 Zr2 82.98(10) 3_554 3 ?
Zr6 Fe1 Zr5 136.04(13) 3_554 3 ?
Zr6 Fe1 Zr5 81.29(6) 3 3 ?
Zr2 Fe1 Zr5 138.00(13) 3_554 3 ?
Zr2 Fe1 Zr5 83.06(6) 3 3 ?
Zr6 Fe1 Zr5 81.29(6) 3_554 3_554 ?
Zr6 Fe1 Zr5 136.04(13) 3 3_554 ?
Zr2 Fe1 Zr5 83.06(6) 3_554 3_554 ?
Zr2 Fe1 Zr5 138.00(13) 3 3_554 ?
Zr5 Fe1 Zr5 81.41(10) 3 3_554 ?
Zr6 Fe1 Zr3 138.07(5) 3_554 . ?
Zr6 Fe1 Zr3 138.07(5) 3 . ?
Zr2 Fe1 Zr3 69.39(8) 3_554 . ?
Zr2 Fe1 Zr3 69.39(8) 3 . ?
Zr5 Fe1 Zr3 68.62(8) 3 . ?
Zr5 Fe1 Zr3 68.62(8) 3_554 . ?
Zr6 Fe1 Zr1 65.55(8) 3_554 1_565 ?
Zr6 Fe1 Zr1 65.55(8) 3 1_565 ?
Zr2 Fe1 Zr1 137.99(5) 3_554 1_565 ?
Zr2 Fe1 Zr1 137.99(5) 3 1_565 ?
Zr5 Fe1 Zr1 70.63(8) 3 1_565 ?
Zr5 Fe1 Zr1 70.63(8) 3_554 1_565 ?
Zr3 Fe1 Zr1 125.31(12) . 1_565 ?
Zr6 Fe1 Zr4 64.86(7) 3_554 . ?
Zr6 Fe1 Zr4 64.86(7) 3 . ?
Zr2 Fe1 Zr4 68.94(8) 3_554 . ?
Zr2 Fe1 Zr4 68.94(8) 3 . ?
Zr5 Fe1 Zr4 139.09(5) 3 . ?
Zr5 Fe1 Zr4 139.09(5) 3_554 . ?
Zr3 Fe1 Zr4 123.30(11) . . ?
Zr1 Fe1 Zr4 111.39(10) 1_565 . ?
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
Zr1 S1 2.636(4) . ?
Zr1 S2 2.704(3) 3_545 ?
Zr1 S2 2.704(3) 3_544 ?
Zr1 Fe1 3.079(4) 1_545 ?
Zr1 S3 3.079(4) 1_545 ?
Zr1 Zr6 3.108(2) 3_544 ?
Zr1 Zr6 3.108(2) 3_545 ?
Zr1 Zr6 3.145(2) 7_565 ?
Zr1 Zr6 3.145(2) 7_566 ?
Zr1 Zr5 3.345(2) 3_545 ?
Zr1 Zr5 3.345(2) 3_544 ?
Zr1 Zr2 3.360(2) . ?
Zr2 Fe1 2.639(3) 3_545 ?
Zr2 S3 2.639(3) 3_545 ?
Zr2 Fe1 2.639(3) 3_544 ?
Zr2 S3 2.639(3) 3_544 ?
Zr2 S1 2.645(4) . ?
Zr2 S2 2.696(3) 3_544 ?
Zr2 S2 2.696(3) 3_545 ?
Zr2 Zr3 3.155(2) 3_544 ?
Zr2 Zr3 3.155(2) 3_545 ?
Zr2 Zr4 3.332(2) 3_545 ?
Zr2 Zr4 3.332(2) 3_544 ?
Zr2 Zr6 3.338(2) . ?
Zr3 S1 2.757(4) 5_665 ?
Zr3 S2 2.872(4) . ?
Zr3 S3 2.891(3) . ?
Zr3 Fe1 2.891(3) . ?
Zr3 Zr5 3.146(2) 3 ?
Zr3 Zr5 3.146(2) 3_554 ?
Zr3 Zr2 3.155(2) 3_554 ?
Zr3 Zr2 3.155(2) 3 ?
Zr3 Zr4 3.166(2) 7_675 ?
Zr3 Zr4 3.166(2) 7_676 ?
Zr3 Zr5 3.246(2) 7_676 ?
Zr3 Zr5 3.246(2) 7_675 ?
Zr4 S2 2.643(3) 7_575 ?
Zr4 S2 2.643(3) 7_576 ?
Zr4 S1 2.646(3) 3_554 ?
Zr4 S1 2.646(3) 3 ?
Zr4 Zr6 3.153(2) 3 ?
Zr4 Zr6 3.153(2) 3_554 ?
Zr4 Zr3 3.166(2) 7_575 ?
Zr4 Zr3 3.166(2) 7_576 ?
Zr4 Fe1 3.192(4) . ?
Zr4 Zr2 3.332(2) 3 ?
Zr4 Zr2 3.332(2) 3_554 ?
Zr4 Zr4 3.4970(10) 1_556 ?
Zr5 Fe1 2.681(3) 3_544 ?
Zr5 S3 2.681(3) 3_544 ?
Zr5 Fe1 2.681(3) 3_545 ?
Zr5 S3 2.681(3) 3_545 ?
Zr5 S1 2.684(3) 3 ?
Zr5 S1 2.684(3) 3_554 ?
Zr5 Zr3 3.146(2) 3_544 ?
Zr5 Zr3 3.146(2) 3_545 ?
Zr5 Zr3 3.246(2) 7_575 ?
Zr5 Zr3 3.246(2) 7_576 ?
Zr5 Zr1 3.345(2) 3 ?
Zr5 Zr1 3.345(2) 3_554 ?
Zr6 Fe1 2.618(3) 3_544 ?
Zr6 S3 2.618(3) 3_544 ?
Zr6 Fe1 2.618(3) 3_545 ?
Zr6 S3 2.618(3) 3_545 ?
Zr6 S2 2.821(4) 5_665 ?
Zr6 Zr1 3.108(2) 3 ?
Zr6 Zr1 3.108(2) 3_554 ?
Zr6 Zr1 3.145(2) 7_666 ?
Zr6 Zr1 3.145(2) 7_665 ?
Zr6 Zr4 3.153(2) 3_544 ?
Zr6 Zr4 3.153(2) 3_545 ?
Zr6 Zr6 3.293(3) 5_665 ?
S1 Zr4 2.646(3) 3_545 ?
S1 Zr4 2.646(3) 3_544 ?
S1 Zr5 2.684(3) 3_544 ?
S1 Zr5 2.684(3) 3_545 ?
S1 Zr3 2.757(4) 5_665 ?
S2 Zr4 2.643(3) 7_676 ?
S2 Zr4 2.643(3) 7_675 ?
S2 Zr2 2.696(3) 3_554 ?
S2 Zr2 2.696(3) 3 ?
S2 Zr1 2.704(3) 3_554 ?
S2 Zr1 2.704(3) 3 ?
S2 Zr6 2.821(4) 5_665 ?
S3 Zr6 2.618(3) 3_554 ?
S3 Zr6 2.618(3) 3 ?
S3 Zr2 2.639(3) 3_554 ?
S3 Zr2 2.639(3) 3 ?
S3 Zr5 2.681(3) 3 ?
S3 Zr5 2.681(3) 3_554 ?
S3 Zr1 3.079(4) 1_565 ?
Fe1 Zr6 2.618(3) 3_554 ?
Fe1 Zr6 2.618(3) 3 ?
Fe1 Zr2 2.639(3) 3_554 ?
Fe1 Zr2 2.639(3) 3 ?
Fe1 Zr5 2.681(3) 3 ?
Fe1 Zr5 2.681(3) 3_554 ?
Fe1 Zr1 3.079(4) 1_565 ?
