data_global
_audit_creation_method                  'APEX3 v2018.7-2'

_publ_requested_journal                 ?

_publ_contact_author_name               'Ralf Haiges'
_publ_contact_author_address            
;

University of Southern California
Loker Hydrocarbon Research Institute and Department of Chemistry
Los Angeles, CA 90089
USA
;
_publ_contact_author_email              haiges@usc.edu
_publ_contact_author_fax                ?
_publ_contact_author_phone              '+1 (213) 740-3197'

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_redo
_chemical_name_systematic               ?
_chemical_name_common                   BZS372
_chemical_formula_moiety                'S14 Zr4, 6(Ba)'
_chemical_formula_sum                   'Ba3 S7 Zr2'
_chemical_formula_iupac                 ?
_chemical_formula_weight                818.88

_chemical_melting_point                 ?

_space_group_crystal_system             tetragonal
_space_group_name_H-M_alt               'P 42/m n m'
_space_group_name_Hall                  '-P 4n 2n'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, z'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    'y, x, -z'
    '-y, -x, -z'
    '-x, -y, -z'
    'x, y, -z'
    'y-1/2, -x-1/2, -z-1/2'
    '-y-1/2, x-1/2, -z-1/2'
    'x-1/2, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z-1/2'
    '-y, -x, z'
    'y, x, z'

_cell_length_a                          7.071(2)
_cell_length_b                          7.071(2)
_cell_length_c                          25.418(5)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            1270.9(8)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           6657
_cell_measurement_theta_min             3.2063
_cell_measurement_theta_max             28.1794
_cell_measurement_temperature           108.(2)

_exptl_crystal_description              prism
_exptl_crystal_colour                   'dark red'
_exptl_crystal_size_max                 0.118
_exptl_crystal_size_mid                 0.086
_exptl_crystal_size_min                 0.056
_exptl_crystal_density_diffrn           4.280
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1440

_exptl_absorpt_coefficient_mu           11.838
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details          'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min         0.40
_exptl_absorpt_correction_T_max         0.56

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             108.(2)

_diffrn_source                          'fine-focus tube'
_diffrn_source_type                     ?

_diffrn_radiation_type                  'MoK\a '
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'TRIUMPH curved-crystal'

_diffrn_measurement_device_type         'Bruker APEX II CCD'
_diffrn_measurement_method              'omega- and phi-scans'

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   25828
_diffrn_reflns_av_R_equivalents         0.0430
_diffrn_reflns_av_unetI/netI            0.0114
_diffrn_reflns_theta_min                1.60
_diffrn_reflns_theta_max                28.32
_diffrn_reflns_theta_full               28.32
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full    0.997
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              9
_diffrn_reflns_limit_l_min              -33
_diffrn_reflns_limit_l_max              33

_refine_special_details                 
;
;

_reflns_number_total                    898
_reflns_number_gt                       743
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0280
_refine_ls_R_factor_gt                  0.0215
_refine_ls_wR_factor_gt                 0.0490
_refine_ls_wR_factor_ref                0.0516
_refine_ls_goodness_of_fit_ref          1.139
_refine_ls_restrained_S_all             1.139
_refine_ls_number_reflns                898
_refine_ls_number_parameters            40
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           undef
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0177P)²+6.0348P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          ?
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                1.067
_refine_diff_density_min                -0.722
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba Ba -0.3244 2.2819
     'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    S S 0.1246 0.1234 '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'

_computing_data_collection              
    'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement              'APEX3 v2018.7-1 (Bruker AXS, 2018)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS, 2013)'
_computing_structure_solution           'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement         'SHELXTL XL 2018/3 (Bruker AXS, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material         'SHELXTL XL 2018/3 (Bruker AXS, 2018)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0.74627(4) 0.74627(4) 0.5 0.01153(12) Uani d T P S 1 . .
    Ba Ba2 0.26045(3) 0.73955(3) 0.81869(2) 0.01114(10) Uani d T P S 1 . .
    S S1 0.2854(2) 0.7146(2) 0.5 0.0161(4) Uani d T P S 1 . .
    S S2 0.5 0.5 0.60860(8) 0.0127(4) Uani d T P S 1 . .
    S S3 0.22238(15) 0.77762(15) 0.69788(5) 0.0153(3) Uani d T P S 1 . .
    S S4 0 1.0 0.58414(8) 0.0113(4) Uani d T P S 1 . .
    S S5 0 0.5 0.59528(6) 0.0132(3) Uani d T P S 1 . .
    Zr Zr1 0.25039(5) 0.74961(5) 0.59974(2) 0.00769(12) Uani d T P S 1 . .

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
    Ba1 0.01347(15) 0.01347(15) 0.0076(2) 0.0014(2) 0 0
    Ba2 0.01371(12) 0.01371(12) 0.00600(16) -0.00017(13) 0.00022(8)
     -0.00022(8)
    S1 0.0205(6) 0.0205(6) 0.0072(8) 0.0030(8) 0 0
    S2 0.0097(5) 0.0097(5) 0.0188(9) 0.0027(7) 0 0
    S3 0.0201(4) 0.0201(4) 0.0057(5) 0.0006(6) 0.0001(4) -0.0001(4)
    S4 0.0098(5) 0.0098(5) 0.0144(8) 0.0024(7) 0 0
    S5 0.0094(6) 0.0094(6) 0.0208(6) -0.0039(5) 0 0
    Zr1 0.00801(15) 0.00801(15) 0.0070(2) 0.00014(19) -0.00023(11) 0.00023(11)

_geom_special_details                   
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ba1 S1 . 3.2663(17) ?
    Ba1 S1 9_666 3.2663(17) ?
    Ba1 S4 1_655 3.3184(14) ?
    Ba1 S4 9_676 3.3184(14) ?
    Ba1 S5 15_665 3.4809(12) ?
    Ba1 S5 7_566 3.4809(12) ?
    Ba1 S5 9_666 3.4809(12) ?
    Ba1 S5 1_655 3.4809(12) ?
    Ba1 S2 . 3.6994(16) ?
    Ba1 S2 9_666 3.6994(16) ?
    Ba1 Ba2 12_767 4.6106(9) ?
    Ba1 Ba2 3_654 4.6106(10) ?
    Ba2 S3 . 3.0944(15) ?
    Ba2 S2 11_577 3.1935(13) ?
    Ba2 S3 11_567 3.2957(14) ?
    Ba2 S3 12_767 3.2957(14) ?
    Ba2 S5 5_556 3.3231(11) ?
    Ba2 S5 11_567 3.3231(11) ?
    Ba2 S4 11_567 3.4408(15) ?
    Ba2 Zr1 12_767 4.0382(10) ?
    Ba2 Zr1 11_567 4.0382(10) ?
    Ba2 Zr1 11_577 4.1609(10) ?
    Ba2 Zr1 12_667 4.1609(10) ?
    S1 Zr1 10_556 2.5593(8) ?
    S1 Zr1 . 2.5594(7) ?
    S2 Zr1 . 2.5063(9) ?
    S2 Zr1 2_665 2.5063(9) ?
    S3 Zr1 . 2.5102(15) ?
    S4 Zr1 2_575 2.5351(9) ?
    S4 Zr1 . 2.5352(9) ?
    S5 Zr1 2_565 2.5026(7) ?
    S5 Zr1 . 2.5026(7) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S1 Ba1 S1 . 9_666 82.12(6) ?
    S1 Ba1 S4 . 1_655 125.21(2) ?
    S1 Ba1 S4 9_666 1_655 125.21(2) ?
    S1 Ba1 S4 . 9_676 125.21(2) ?
    S1 Ba1 S4 9_666 9_676 125.21(2) ?
    S4 Ba1 S4 1_655 9_676 80.25(6) ?
    S1 Ba1 S5 . 15_665 62.37(2) ?
    S1 Ba1 S5 9_666 15_665 118.68(2) ?
    S4 Ba1 S5 1_655 15_665 62.83(2) ?
    S4 Ba1 S5 9_676 15_665 116.12(2) ?
    S1 Ba1 S5 . 7_566 62.37(2) ?
    S1 Ba1 S5 9_666 7_566 118.68(2) ?
    S4 Ba1 S5 1_655 7_566 116.12(2) ?
    S4 Ba1 S5 9_676 7_566 62.83(2) ?
    S5 Ba1 S5 15_665 7_566 88.17(4) ?
    S1 Ba1 S5 . 9_666 118.68(2) ?
    S1 Ba1 S5 9_666 9_666 62.37(2) ?
    S4 Ba1 S5 1_655 9_666 116.12(2) ?
    S4 Ba1 S5 9_676 9_666 62.83(2) ?
    S5 Ba1 S5 15_665 9_666 178.773(15) ?
    S5 Ba1 S5 7_566 9_666 91.82(4) ?
    S1 Ba1 S5 . 1_655 118.68(2) ?
    S1 Ba1 S5 9_666 1_655 62.37(2) ?
    S4 Ba1 S5 1_655 1_655 62.83(2) ?
    S4 Ba1 S5 9_676 1_655 116.12(2) ?
    S5 Ba1 S5 15_665 1_655 91.82(4) ?
    S5 Ba1 S5 7_566 1_655 178.773(15) ?
    S5 Ba1 S5 9_666 1_655 88.17(4) ?
    S1 Ba1 S2 . . 59.87(2) ?
    S1 Ba1 S2 9_666 . 59.87(2) ?
    S4 Ba1 S2 1_655 . 91.61(4) ?
    S4 Ba1 S2 9_676 . 171.86(3) ?
    S5 Ba1 S2 15_665 . 59.20(2) ?
    S5 Ba1 S2 7_566 . 121.75(2) ?
    S5 Ba1 S2 9_666 . 121.75(2) ?
    S5 Ba1 S2 1_655 . 59.20(2) ?
    S1 Ba1 S2 . 9_666 59.87(2) ?
    S1 Ba1 S2 9_666 9_666 59.87(2) ?
    S4 Ba1 S2 1_655 9_666 171.86(3) ?
    S4 Ba1 S2 9_676 9_666 91.61(4) ?
    S5 Ba1 S2 15_665 9_666 121.75(2) ?
    S5 Ba1 S2 7_566 9_666 59.201(19) ?
    S5 Ba1 S2 9_666 9_666 59.201(19) ?
    S5 Ba1 S2 1_655 9_666 121.75(2) ?
    S2 Ba1 S2 . 9_666 96.52(5) ?
    S1 Ba1 Ba2 . 12_767 91.328(5) ?
    S1 Ba1 Ba2 9_666 12_767 91.328(5) ?
    S4 Ba1 Ba2 1_655 12_767 48.11(3) ?
    S4 Ba1 Ba2 9_676 12_767 128.36(3) ?
    S5 Ba1 Ba2 15_665 12_767 45.91(2) ?
    S5 Ba1 Ba2 7_566 12_767 134.03(2) ?
    S5 Ba1 Ba2 9_666 12_767 134.03(2) ?
    S5 Ba1 Ba2 1_655 12_767 45.91(2) ?
    S2 Ba1 Ba2 . 12_767 43.50(2) ?
    S2 Ba1 Ba2 9_666 12_767 140.02(3) ?
    S1 Ba1 Ba2 . 3_654 91.328(5) ?
    S1 Ba1 Ba2 9_666 3_654 91.328(5) ?
    S4 Ba1 Ba2 1_655 3_654 128.36(3) ?
    S4 Ba1 Ba2 9_676 3_654 48.11(3) ?
    S5 Ba1 Ba2 15_665 3_654 134.03(2) ?
    S5 Ba1 Ba2 7_566 3_654 45.91(2) ?
    S5 Ba1 Ba2 9_666 3_654 45.91(2) ?
    S5 Ba1 Ba2 1_655 3_654 134.03(2) ?
    S2 Ba1 Ba2 . 3_654 140.02(3) ?
    S2 Ba1 Ba2 9_666 3_654 43.50(2) ?
    Ba2 Ba1 Ba2 12_767 3_654 176.477(14) ?
    S3 Ba2 S2 . 11_577 118.29(4) ?
    S3 Ba2 S3 . 11_567 87.85(3) ?
    S2 Ba2 S3 11_577 11_567 131.82(3) ?
    S3 Ba2 S3 . 12_767 87.85(3) ?
    S2 Ba2 S3 11_577 12_767 131.82(3) ?
    S3 Ba2 S3 11_567 12_767 84.87(4) ?
    S3 Ba2 S5 . 5_556 130.48(2) ?
    S2 Ba2 S5 11_577 5_556 66.02(2) ?
    S3 Ba2 S5 11_567 5_556 127.92(2) ?
    S3 Ba2 S5 12_767 5_556 66.38(3) ?
    S3 Ba2 S5 . 11_567 130.48(2) ?
    S2 Ba2 S5 11_577 11_567 66.02(2) ?
    S3 Ba2 S5 11_567 11_567 66.38(3) ?
    S3 Ba2 S5 12_767 11_567 127.92(2) ?
    S5 Ba2 S5 5_556 11_567 97.58(4) ?
    S3 Ba2 S4 . 11_567 142.94(4) ?
    S2 Ba2 S4 11_577 11_567 98.77(4) ?
    S3 Ba2 S4 11_567 11_567 65.52(3) ?
    S3 Ba2 S4 12_767 11_567 65.52(3) ?
    S5 Ba2 S4 5_556 11_567 63.23(2) ?
    S5 Ba2 S4 11_567 11_567 63.23(2) ?
    S3 Ba2 Zr1 . 12_767 125.63(2) ?
    S2 Ba2 Zr1 11_577 12_767 100.76(3) ?
    S3 Ba2 Zr1 11_567 12_767 93.03(2) ?
    S3 Ba2 Zr1 12_767 12_767 38.38(3) ?
    S5 Ba2 Zr1 5_556 12_767 38.215(6) ?
    S5 Ba2 Zr1 11_567 12_767 98.47(2) ?
    S4 Ba2 Zr1 11_567 12_767 38.596(8) ?
    S3 Ba2 Zr1 . 11_567 125.63(2) ?
    S2 Ba2 Zr1 11_577 11_567 100.76(3) ?
    S3 Ba2 Zr1 11_567 11_567 38.38(3) ?
    S3 Ba2 Zr1 12_767 11_567 93.03(2) ?
    S5 Ba2 Zr1 5_556 11_567 98.47(2) ?
    S5 Ba2 Zr1 11_567 11_567 38.215(6) ?
    S4 Ba2 Zr1 11_567 11_567 38.596(8) ?
    Zr1 Ba2 Zr1 12_767 11_567 76.642(15) ?
    S3 Ba2 Zr1 . 11_577 114.68(2) ?
    S2 Ba2 Zr1 11_577 11_577 36.980(7) ?
    S3 Ba2 Zr1 11_567 11_577 157.44(3) ?
    S3 Ba2 Zr1 12_767 11_577 96.54(2) ?
    S5 Ba2 Zr1 5_556 11_577 36.975(6) ?
    S5 Ba2 Zr1 11_567 11_577 95.96(2) ?
    S4 Ba2 Zr1 11_567 11_577 94.48(2) ?
    Zr1 Ba2 Zr1 12_767 11_577 75.139(10) ?
    Zr1 Ba2 Zr1 11_567 11_577 119.18(2) ?
    S3 Ba2 Zr1 . 12_667 114.68(3) ?
    S2 Ba2 Zr1 11_577 12_667 36.980(8) ?
    S3 Ba2 Zr1 11_567 12_667 96.54(2) ?
    S3 Ba2 Zr1 12_767 12_667 157.44(3) ?
    S5 Ba2 Zr1 5_556 12_667 95.96(2) ?
    S5 Ba2 Zr1 11_567 12_667 36.975(6) ?
    S4 Ba2 Zr1 11_567 12_667 94.48(2) ?
    Zr1 Ba2 Zr1 12_767 12_667 119.18(2) ?
    Zr1 Ba2 Zr1 11_567 12_667 75.139(10) ?
    Zr1 Ba2 Zr1 11_577 12_667 73.727(14) ?
    S3 Ba2 Ba1 . 11_577 171.17(3) ?
    S2 Ba2 Ba1 11_577 11_577 52.88(3) ?
    S3 Ba2 Ba1 11_567 11_577 98.64(2) ?
    S3 Ba2 Ba1 12_767 11_577 98.64(2) ?
    S5 Ba2 Ba1 5_556 11_577 48.80(2) ?
    S5 Ba2 Ba1 11_567 11_577 48.80(2) ?
    S4 Ba2 Ba1 11_567 11_577 45.89(3) ?
    Zr1 Ba2 Ba1 12_767 11_577 60.334(12) ?
    Zr1 Ba2 Ba1 11_567 11_577 60.334(12) ?
    Zr1 Ba2 Ba1 11_577 11_577 58.849(11) ?
    Zr1 Ba2 Ba1 12_667 11_577 58.849(12) ?
    Zr1 S1 Zr1 10_556 . 164.25(10) ?
    Zr1 S1 Ba1 10_556 9_666 95.16(3) ?
    Zr1 S1 Ba1 . 9_666 95.16(3) ?
    Zr1 S1 Ba1 10_556 . 95.16(3) ?
    Zr1 S1 Ba1 . . 95.16(3) ?
    Ba1 S1 Ba1 9_666 . 97.88(6) ?
    Zr1 S2 Zr1 . 2_665 169.69(9) ?
    Zr1 S2 Ba2 . 12_767 92.98(3) ?
    Zr1 S2 Ba2 2_665 12_767 92.98(3) ?
    Zr1 S2 Ba2 . 11_567 92.98(3) ?
    Zr1 S2 Ba2 2_665 11_567 92.98(3) ?
    Ba2 S2 Ba2 12_767 11_567 109.29(6) ?
    Zr1 S2 Ba1 . 9_666 86.16(4) ?
    Zr1 S2 Ba1 2_665 9_666 86.15(4) ?
    Ba2 S2 Ba1 12_767 9_666 167.09(5) ?
    Ba2 S2 Ba1 11_567 9_666 83.62(2) ?
    Zr1 S2 Ba1 . . 86.16(4) ?
    Zr1 S2 Ba1 2_665 . 86.15(4) ?
    Ba2 S2 Ba1 12_767 . 83.62(2) ?
    Ba2 S2 Ba1 11_567 . 167.10(5) ?
    Ba1 S2 Ba1 9_666 . 83.48(5) ?
    Zr1 S3 Ba2 . . 166.52(6) ?
    Zr1 S3 Ba2 . 12_667 87.03(3) ?
    Ba2 S3 Ba2 . 12_667 102.12(3) ?
    Zr1 S3 Ba2 . 11_577 87.03(3) ?
    Ba2 S3 Ba2 . 11_577 102.12(3) ?
    Ba2 S3 Ba2 12_667 11_577 93.25(4) ?
    Zr1 S4 Zr1 2_575 . 162.00(9) ?
    Zr1 S4 Ba1 2_575 1_455 95.78(3) ?
    Zr1 S4 Ba1 . 1_455 95.79(3) ?
    Zr1 S4 Ba1 2_575 9_676 95.78(3) ?
    Zr1 S4 Ba1 . 9_676 95.79(3) ?
    Ba1 S4 Ba1 1_455 9_676 99.75(5) ?
    Zr1 S4 Ba2 2_575 11_577 83.55(3) ?
    Zr1 S4 Ba2 . 11_577 83.55(3) ?
    Ba1 S4 Ba2 1_455 11_577 174.25(5) ?
    Ba1 S4 Ba2 9_676 11_577 86.00(2) ?
    Zr1 S4 Ba2 2_575 12_667 83.55(3) ?
    Zr1 S4 Ba2 . 12_667 83.55(3) ?
    Ba1 S4 Ba2 1_455 12_667 86.00(2) ?
    Ba1 S4 Ba2 9_676 12_667 174.25(5) ?
    Ba2 S4 Ba2 11_577 12_667 88.25(5) ?
    Zr1 S5 Zr1 2_565 . 174.80(7) ?
    Zr1 S5 Ba2 2_565 12_667 90.02(3) ?
    Zr1 S5 Ba2 . 12_667 86.56(3) ?
    Zr1 S5 Ba2 2_565 11_567 86.56(3) ?
    Zr1 S5 Ba2 . 11_567 90.02(3) ?
    Ba2 S5 Ba2 12_667 11_567 97.70(4) ?
    Zr1 S5 Ba1 2_565 1_455 91.13(3) ?
    Zr1 S5 Ba1 . 1_455 92.49(3) ?
    Ba2 S5 Ba1 12_667 1_455 85.285(19) ?
    Ba2 S5 Ba1 11_567 1_455 176.22(3) ?
    Zr1 S5 Ba1 2_565 9_666 92.49(3) ?
    Zr1 S5 Ba1 . 9_666 91.13(3) ?
    Ba2 S5 Ba1 12_667 9_666 176.22(3) ?
    Ba2 S5 Ba1 11_567 9_666 85.285(19) ?
    Ba1 S5 Ba1 1_455 9_666 91.83(4) ?
    S5 Zr1 S5 . 15_665 174.80(7) ?
    S5 Zr1 S2 . . 90.323(11) ?
    S5 Zr1 S2 15_665 . 90.323(11) ?
    S5 Zr1 S3 . . 92.57(4) ?
    S5 Zr1 S3 15_665 . 92.57(4) ?
    S2 Zr1 S3 . . 91.25(6) ?
    S5 Zr1 S4 . . 89.505(12) ?
    S5 Zr1 S4 15_665 . 89.505(12) ?
    S2 Zr1 S4 . . 176.16(7) ?
    S3 Zr1 S4 . . 92.59(6) ?
    S5 Zr1 S1 . . 87.44(4) ?
    S5 Zr1 S1 15_665 . 87.44(4) ?
    S2 Zr1 S1 . . 87.28(7) ?
    S3 Zr1 S1 . . 178.54(6) ?
    S4 Zr1 S1 . . 88.87(7) ?
    S5 Zr1 Ba2 . 11_577 127.95(3) ?
    S5 Zr1 Ba2 15_665 11_577 55.23(2) ?
    S2 Zr1 Ba2 . 11_577 124.85(3) ?
    S3 Zr1 Ba2 . 11_577 54.59(3) ?
    S4 Zr1 Ba2 . 11_577 57.85(3) ?
    S1 Zr1 Ba2 . 11_577 126.41(3) ?
    S5 Zr1 Ba2 . 12_667 55.23(2) ?
    S5 Zr1 Ba2 15_665 12_667 127.95(3) ?
    S2 Zr1 Ba2 . 12_667 124.85(3) ?
    S3 Zr1 Ba2 . 12_667 54.59(3) ?
    S4 Zr1 Ba2 . 12_667 57.85(3) ?
    S1 Zr1 Ba2 . 12_667 126.41(3) ?
    Ba2 Zr1 Ba2 11_577 12_667 72.774(13) ?
    S5 Zr1 Ba2 . 12_767 130.46(3) ?
    S5 Zr1 Ba2 15_665 12_767 53.00(2) ?
    S2 Zr1 Ba2 . 12_767 50.04(3) ?
    S3 Zr1 Ba2 . 12_767 64.65(3) ?
    S4 Zr1 Ba2 . 12_767 132.10(2) ?
    S1 Zr1 Ba2 . 12_767 114.29(4) ?
    Ba2 Zr1 Ba2 11_577 12_767 75.217(10) ?
    Ba2 Zr1 Ba2 12_667 12_767 119.18(2) ?
    S5 Zr1 Ba2 . 11_567 53.00(2) ?
    S5 Zr1 Ba2 15_665 11_567 130.46(3) ?
    S2 Zr1 Ba2 . 11_567 50.04(3) ?
    S3 Zr1 Ba2 . 11_567 64.65(3) ?
    S4 Zr1 Ba2 . 11_567 132.10(2) ?
    S1 Zr1 Ba2 . 11_567 114.29(4) ?
    Ba2 Zr1 Ba2 11_577 11_567 119.18(2) ?
    Ba2 Zr1 Ba2 12_667 11_567 75.217(10) ?
    Ba2 Zr1 Ba2 12_767 11_567 77.506(13) ?



