#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:19:30 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568157.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_1568157
loop_
_publ_author_name
'Zhou, Xiuquan'
'Kolluru, Venkata Surya Chaitanya'
'Xu, Wenqian'
'Wang, Luqing'
'Chang, Tieyan'
'Chen, Yu-Sheng'
'Yu, Lei'
'Wen, Jianguo'
'Chan, Maria K. Y.'
'Chung, Duck Young'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Discovery of chalcogenides structures and compositions using mixed fluxes
;
_journal_issue                   7938
_journal_name_full               Nature
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1038/s41586-022-05307-7
_journal_volume                  612
_journal_year                    2022
_chemical_formula_moiety         '0.5(Ba4 Cu3.59 O6 S2)'
_chemical_formula_sum            'Ba2 Cu1.79 O3 S'
_chemical_formula_weight         468.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0099(6)
_cell_length_b                   4.0099(6)
_cell_length_c                   16.532(3)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.1
_cell_measurement_theta_min      7.4
_cell_volume                     265.82(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            375
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.040
_diffrn_reflns_theta_min         3.697
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.990
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.857
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_refine_diff_density_max         1.971
_refine_diff_density_min         -4.013
_refine_diff_density_rms         0.531
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                191
_reflns_number_total             269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XXIV_Ba2Cu1.79O3S.cif
_cod_data_source_block           XXIV
_cod_original_cell_volume        265.82(10)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1568157
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba01 Ba 0.750000 0.750000 0.32072(11) 0.0129(5) Uani 1 8 d S T P . .
Ba02 Ba -0.250000 -0.250000 0.08917(11) 0.0127(5) Uani 1 8 d S T P . .
Cu03 Cu 0.250000 0.250000 0.1906(3) 0.0089(16) Uani 0.79(2) 8 d S T P . .
Cu04 Cu -0.250000 0.250000 0.500000 0.0261(10) Uani 1 8 d S T P . .
S005 S 0.250000 0.250000 0.4171(5) 0.0125(15) Uani 1 8 d S T P . .
O008 O 0.750000 0.250000 0.2099(8) 0.008(3) Uani 1 4 d S T P . .
O009 O 0.250000 0.250000 0.0780(14) 0.019(5) Uani 1 8 d S T P . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
Cu03 Ba01 Cu03 68.56(6) . 1_655
Cu03 Ba01 Cu03 68.56(6) 1_565 1_665
Cu03 Ba01 Cu03 105.61(12) . 1_665
Cu03 Ba01 Cu03 105.61(12) 1_655 1_565
Cu03 Ba01 Cu03 68.56(6) . 1_565
Cu03 Ba01 Cu03 68.56(6) 1_655 1_665
S005 Ba01 Cu03 107.22(8) . 1_655
S005 Ba01 Cu03 66.52(15) 1_565 1_565
S005 Ba01 Cu03 107.22(8) 1_655 .
S005 Ba01 Cu03 66.52(15) 1_665 1_665
S005 Ba01 Cu03 66.52(15) . .
S005 Ba01 Cu03 107.22(8) 1_655 1_665
S005 Ba01 Cu03 172.13(14) 1_665 .
S005 Ba01 Cu03 172.13(14) 1_565 1_655
S005 Ba01 Cu03 107.22(8) 1_565 .
S005 Ba01 Cu03 172.13(14) . 1_665
S005 Ba01 Cu03 172.13(14) 1_655 1_565
S005 Ba01 Cu03 107.22(8) 1_665 1_655
S005 Ba01 Cu03 107.22(8) . 1_565
S005 Ba01 Cu03 66.52(15) 1_655 1_655
S005 Ba01 Cu03 107.22(8) 1_565 1_665
S005 Ba01 Cu03 107.22(8) 1_665 1_565
S005 Ba01 S005 76.12(12) . 1_655
S005 Ba01 S005 121.3(3) 1_565 1_655
S005 Ba01 S005 76.12(12) 1_665 1_655
S005 Ba01 S005 121.3(3) . 1_665
S005 Ba01 S005 76.12(12) . 1_565
S005 Ba01 S005 76.12(12) 1_665 1_565
O008 Ba01 Cu03 90.46(19) 3_655 1_565
O008 Ba01 Cu03 34.55(3) 3 1_565
O008 Ba01 Cu03 90.46(19) 3_655 .
O008 Ba01 Cu03 90.46(19) . 1_665
O008 Ba01 Cu03 34.55(3) 1_565 1_665
O008 Ba01 Cu03 34.55(3) 3_655 1_665
O008 Ba01 Cu03 90.46(19) 1_565 .
O008 Ba01 Cu03 34.55(3) 3 .
O008 Ba01 Cu03 34.55(3) . 1_655
O008 Ba01 Cu03 90.46(19) 3 1_665
O008 Ba01 Cu03 90.46(19) 3 1_655
O008 Ba01 Cu03 34.55(3) . .
O008 Ba01 Cu03 34.55(3) 3_655 1_655
O008 Ba01 Cu03 34.55(3) 1_565 1_565
O008 Ba01 Cu03 90.46(19) . 1_565
O008 Ba01 Cu03 90.46(19) 1_565 1_655
O008 Ba01 S005 141.77(8) . 1_665
O008 Ba01 S005 141.77(8) . 1_565
O008 Ba01 S005 141.77(8) 1_565 1_655
O008 Ba01 S005 82.8(2) 3_655 1_655
O008 Ba01 S005 141.77(8) 3_655 .
O008 Ba01 S005 82.8(2) 1_565 1_565
O008 Ba01 S005 82.8(2) 3 1_565
O008 Ba01 S005 141.77(8) 3 1_665
O008 Ba01 S005 82.8(2) 3 .
O008 Ba01 S005 82.8(2) . 1_655
O008 Ba01 S005 82.8(2) . .
O008 Ba01 S005 82.8(2) 3_655 1_665
O008 Ba01 S005 141.77(8) 3 1_655
O008 Ba01 S005 141.77(8) 1_565 .
O008 Ba01 S005 82.8(2) 1_565 1_665
O008 Ba01 S005 141.77(8) 3_655 1_565
O008 Ba01 O008 62.9(2) 3 1_565
O008 Ba01 O008 95.2(4) . 1_565
O008 Ba01 O008 62.9(2) 3_655 1_565
O008 Ba01 O008 95.2(4) 3 3_655
O008 Ba01 O008 62.9(2) . 3_655
O008 Ba01 O008 62.9(2) . 3
Cu03 Ba02 Cu03 74.99(7) 1_445 1_545
Cu03 Ba02 Cu03 74.99(7) 1_445 1_455
Cu03 Ba02 Cu03 118.82(15) 1_455 1_545
O008 Ba02 Cu03 94.15(17) 3_545 1_455
O008 Ba02 Cu03 37.78(5) 1_445 1_445
O008 Ba02 Cu03 94.15(17) 1_445 1_455
O008 Ba02 Cu03 94.15(17) 1_455 1_445
O008 Ba02 Cu03 94.15(17) 1_455 1_545
O008 Ba02 Cu03 37.78(5) 3_545 1_545
O008 Ba02 Cu03 37.78(5) 1_445 1_545
O008 Ba02 Cu03 94.15(17) 3_445 1_545
O008 Ba02 Cu03 37.78(5) 3_445 1_455
O008 Ba02 Cu03 37.78(5) 3_445 1_445
O008 Ba02 Cu03 37.78(5) 1_455 1_455
O008 Ba02 Cu03 94.15(17) 3_545 1_445
O008 Ba02 O008 60.1(2) 3_545 1_455
O008 Ba02 O008 90.2(4) 1_455 1_445
O008 Ba02 O008 60.1(2) 1_455 3_445
O008 Ba02 O008 60.1(2) 3_545 1_445
O008 Ba02 O008 90.2(4) 3_545 3_445
O008 Ba02 O008 60.1(2) 3_445 1_445
O008 Ba02 O009 123.1(4) 1_455 1_445
O008 Ba02 O009 63.0(4) 3_445 1_455
O008 Ba02 O009 63.0(4) 1_445 1_545
O008 Ba02 O009 63.0(4) 1_455 1_455
O008 Ba02 O009 63.0(4) 3_545 1_545
O008 Ba02 O009 123.1(4) 3_445 1_545
O008 Ba02 O009 123.1(4) 1_455 1_545
O008 Ba02 O009 63.0(4) 3_445 1_445
O008 Ba02 O009 63.0(4) 1_455 .
O008 Ba02 O009 123.1(4) 1_445 1_455
O008 Ba02 O009 123.1(4) 3_445 .
O008 Ba02 O009 63.0(4) 1_445 1_445
O008 Ba02 O009 123.1(4) 1_445 .
O008 Ba02 O009 123.1(4) 3_545 1_445
O008 Ba02 O009 63.0(4) 3_545 .
O008 Ba02 O009 123.1(4) 3_545 1_455
O009 Ba02 Cu03 34.3(5) 1_445 1_445
O009 Ba02 Cu03 120.59(7) 9 1_455
O009 Ba02 Cu03 91.9(2) . 1_455
O009 Ba02 Cu03 120.59(7) 9 1_545
O009 Ba02 Cu03 91.9(2) 1_445 1_455
O009 Ba02 Cu03 34.3(5) 1_545 1_545
O009 Ba02 Cu03 91.9(2) 1_445 1_545
O009 Ba02 Cu03 153.1(5) . 1_445
O009 Ba02 Cu03 153.1(5) 1_455 1_545
O009 Ba02 Cu03 91.9(2) . 1_545
O009 Ba02 Cu03 120.59(7) 9 1_445
O009 Ba02 Cu03 153.1(5) 1_545 1_455
O009 Ba02 Cu03 34.3(5) 1_455 1_455
O009 Ba02 Cu03 91.9(2) 1_545 1_445
O009 Ba02 Cu03 91.9(2) 1_455 1_445
O009 Ba02 O008 134.9(2) 9 3_445
O009 Ba02 O008 134.9(2) 9 1_455
O009 Ba02 O008 134.9(2) 9 3_545
O009 Ba02 O008 134.9(2) 9 1_445
O009 Ba02 O009 86.3(5) 9 1_455
O009 Ba02 O009 89.76(6) 1_445 1_545
O009 Ba02 O009 86.3(5) 9 1_545
O009 Ba02 O009 89.76(6) 1_445 1_455
O009 Ba02 O009 172.6(10) 1_455 1_545
O009 Ba02 O009 172.6(10) 1_445 .
O009 Ba02 O009 89.76(6) . 1_455
O009 Ba02 O009 86.3(5) 9 1_445
O009 Ba02 O009 89.76(6) . 1_545
O009 Ba02 O009 86.3(5) 9 .
Ba01 Cu03 Ba01 68.57(6) 1_455 1_445
Ba01 Cu03 Ba01 105.61(12) 1_455 1_545
Ba01 Cu03 Ba01 68.57(6) 1_545 1_445
Ba02 Cu03 Ba01 67.78(4) . 1_445
Ba02 Cu03 Ba01 107.92(3) . 1_545
Ba02 Cu03 Ba01 173.40(13) 1_655 1_455
Ba02 Cu03 Ba01 173.40(13) 1_665 1_445
Ba02 Cu03 Ba01 107.92(3) 1_665 1_455
Ba02 Cu03 Ba01 107.92(3) . 1_455
Ba02 Cu03 Ba01 67.78(4) 1_655 1_545
Ba02 Cu03 Ba01 107.92(3) 1_565 1_445
Ba02 Cu03 Ba01 107.92(3) 1_665 1_545
Ba02 Cu03 Ba01 107.92(3) 1_655 1_445
Ba02 Cu03 Ba01 67.78(4) 1_565 1_455
Ba02 Cu03 Ba01 173.40(13) 1_565 1_545
Ba02 Cu03 Ba02 74.99(7) 1_665 1_565
Ba02 Cu03 Ba02 74.99(7) 1_665 1_655
Ba02 Cu03 Ba02 74.99(7) 1_655 .
Ba02 Cu03 Ba02 118.82(15) 1_565 1_655
Ba02 Cu03 Ba02 74.99(7) 1_565 .
Ba02 Cu03 Ba02 118.82(15) 1_665 .
O008 Cu03 Ba01 117.4(3) 3 1_445
O008 Cu03 Ba01 117.4(3) 3 1_545
O008 Cu03 Ba01 117.4(3) 1_455 1_545
O008 Cu03 Ba01 49.3(3) . 1_545
O008 Cu03 Ba01 117.4(3) . 1_455
O008 Cu03 Ba01 49.3(3) 3_545 1_445
O008 Cu03 Ba01 49.3(3) 1_455 1_455
O008 Cu03 Ba01 117.4(3) . 1_445
O008 Cu03 Ba01 49.3(3) 3_545 1_545
O008 Cu03 Ba01 49.3(3) 1_455 1_445
O008 Cu03 Ba01 49.3(3) 3 1_455
O008 Cu03 Ba01 117.4(3) 3_545 1_455
O008 Cu03 Ba02 58.6(3) 1_455 1_565
O008 Cu03 Ba02 58.6(3) 3 1_565
O008 Cu03 Ba02 58.6(3) 1_455 .
O008 Cu03 Ba02 58.6(3) . 1_655
O008 Cu03 Ba02 132.9(2) 3 .
O008 Cu03 Ba02 58.6(3) 3_545 .
O008 Cu03 Ba02 132.9(2) . 1_565
O008 Cu03 Ba02 58.6(3) 3 1_665
O008 Cu03 Ba02 58.6(3) 3_545 1_655
O008 Cu03 Ba02 132.9(2) 3_545 1_565
O008 Cu03 Ba02 132.9(2) 3_545 1_665
O008 Cu03 Ba02 58.6(3) . 1_665
O008 Cu03 Ba02 132.9(2) 1_455 1_665
O008 Cu03 Ba02 132.9(2) . .
O008 Cu03 Ba02 132.9(2) 3 1_655
O008 Cu03 Ba02 132.9(2) 1_455 1_655
O008 Cu03 O008 88.58(13) 3 .
O008 Cu03 O008 88.58(13) 3_545 1_455
O008 Cu03 O008 88.58(13) 3 1_455
O008 Cu03 O008 161.9(8) 3 3_545
O008 Cu03 O008 161.9(8) 1_455 .
O008 Cu03 O008 88.58(13) 3_545 .
O009 Cu03 Ba01 127.19(6) . 1_545
O009 Cu03 Ba01 127.19(6) . 1_445
O009 Cu03 Ba01 127.19(6) . 1_455
O009 Cu03 Ba02 59.41(7) . 1_665
O009 Cu03 Ba02 59.41(7) . .
O009 Cu03 Ba02 59.41(7) . 1_655
O009 Cu03 Ba02 59.41(7) . 1_565
O009 Cu03 O008 99.1(4) . 1_455
O009 Cu03 O008 99.1(4) . 3_545
O009 Cu03 O008 99.1(4) . 3
O009 Cu03 O008 99.1(4) . .
Ba01 Cu04 Ba01 133.32(2) 9_566 1_455
Ba01 Cu04 Ba01 133.32(2) 1_445 9_566
Ba01 Cu04 Ba01 133.32(2) 9_666 1_455
Ba01 Cu04 Ba01 68.15(4) 9_666 9_566
Ba01 Cu04 Ba01 68.15(4) 1_445 1_455
Ba01 Cu04 Ba01 133.32(2) 1_445 9_666
Cu04 Cu04 Ba01 113.340(12) 9_556 9_566
Cu04 Cu04 Ba01 66.660(12) 9_466 9_566
Cu04 Cu04 Ba01 66.660(12) 9_456 9_566
Cu04 Cu04 Ba01 113.340(12) 9_466 1_445
Cu04 Cu04 Ba01 66.660(12) 9_456 1_445
Cu04 Cu04 Ba01 66.660(12) 9_566 1_455
Cu04 Cu04 Ba01 113.340(12) 9_456 1_455
Cu04 Cu04 Ba01 113.340(12) 9_566 1_445
Cu04 Cu04 Ba01 113.340(12) 9_556 1_455
Cu04 Cu04 Ba01 66.660(12) 9_466 1_455
Cu04 Cu04 Ba01 113.340(12) 9_466 9_666
Cu04 Cu04 Ba01 66.660(12) 9_556 9_666
Cu04 Cu04 Ba01 113.340(12) 9_566 9_566
Cu04 Cu04 Ba01 66.660(12) 9_566 9_666
Cu04 Cu04 Ba01 113.340(12) 9_456 9_666
Cu04 Cu04 Ba01 66.660(12) 9_556 1_445
Cu04 Cu04 Cu04 90.0 9_566 9_556
Cu04 Cu04 Cu04 180.0 9_466 9_556
Cu04 Cu04 Cu04 90.0 9_456 9_556
Cu04 Cu04 Cu04 180.0 9_566 9_456
Cu04 Cu04 Cu04 90.0 9_456 9_466
Cu04 Cu04 Cu04 90.0 9_566 9_466
S005 Cu04 Ba01 62.13(12) 9_556 9_566
S005 Cu04 Ba01 90.29(16) 9_566 1_455
S005 Cu04 Ba01 62.13(12) 9_556 9_666
S005 Cu04 Ba01 62.13(12) 1_455 1_455
S005 Cu04 Ba01 158.44(16) 9_566 1_445
S005 Cu04 Ba01 62.13(12) . 1_455
S005 Cu04 Ba01 62.13(12) . 1_445
S005 Cu04 Ba01 90.29(16) 1_455 9_566
S005 Cu04 Ba01 62.13(12) 9_566 9_666
S005 Cu04 Ba01 158.44(16) 9_556 1_455
S005 Cu04 Ba01 158.44(16) 1_455 9_666
S005 Cu04 Ba01 158.44(16) . 9_566
S005 Cu04 Ba01 90.29(16) . 9_666
S005 Cu04 Ba01 62.13(12) 1_455 1_445
S005 Cu04 Ba01 62.13(12) 9_566 9_566
S005 Cu04 Ba01 90.29(16) 9_556 1_445
S005 Cu04 Cu04 54.29(8) 9_556 9_556
S005 Cu04 Cu04 125.71(8) 9_566 9_456
S005 Cu04 Cu04 54.29(8) 9_556 9_456
S005 Cu04 Cu04 125.71(8) . 9_466
S005 Cu04 Cu04 54.29(8) 1_455 9_456
S005 Cu04 Cu04 54.29(8) . 9_556
S005 Cu04 Cu04 125.71(8) 9_566 9_556
S005 Cu04 Cu04 54.29(8) 1_455 9_466
S005 Cu04 Cu04 125.71(8) 9_556 9_466
S005 Cu04 Cu04 125.71(8) 9_556 9_566
S005 Cu04 Cu04 54.29(8) 9_566 9_566
S005 Cu04 Cu04 125.71(8) 1_455 9_566
S005 Cu04 Cu04 125.71(8) . 9_456
S005 Cu04 Cu04 54.29(8) . 9_566
S005 Cu04 Cu04 54.29(8) 9_566 9_466
S005 Cu04 Cu04 125.71(8) 1_455 9_556
S005 Cu04 S005 111.3(3) 9_566 9_556
S005 Cu04 S005 108.58(16) 9_556 .
S005 Cu04 S005 108.58(16) 9_566 1_455
S005 Cu04 S005 108.58(16) 1_455 9_556
S005 Cu04 S005 108.58(16) 9_566 .
S005 Cu04 S005 111.3(3) 1_455 .
Ba01 S005 Ba01 121.3(3) 1_455 1_545
Ba01 S005 Ba01 76.12(12) 1_445 1_455
Ba01 S005 Ba01 76.12(12) . 1_455
Ba01 S005 Ba01 76.12(12) 1_445 1_545
Ba01 S005 Ba01 76.12(12) . 1_545
Ba01 S005 Ba01 121.3(3) . 1_445
Cu04 S005 Ba01 141.75(3) 9_556 .
Cu04 S005 Ba01 141.75(3) 9_556 1_455
Cu04 S005 Ba01 141.75(3) 1_655 1_455
Cu04 S005 Ba01 76.56(3) 9_566 .
Cu04 S005 Ba01 76.56(3) . 1_455
Cu04 S005 Ba01 141.75(3) 9_566 1_445
Cu04 S005 Ba01 76.56(3) 1_655 1_545
Cu04 S005 Ba01 76.56(3) 1_655 .
Cu04 S005 Ba01 141.75(3) . 1_545
Cu04 S005 Ba01 76.56(3) 9_566 1_455
Cu04 S005 Ba01 141.75(3) 1_655 1_445
Cu04 S005 Ba01 76.56(3) 9_556 1_445
Cu04 S005 Ba01 141.75(3) . .
Cu04 S005 Ba01 76.56(3) . 1_445
Cu04 S005 Ba01 141.75(3) 9_566 1_545
Cu04 S005 Ba01 76.56(3) 9_556 1_545
Cu04 S005 Cu04 111.3(3) 9_566 9_556
Cu04 S005 Cu04 71.42(16) 9_566 .
Cu04 S005 Cu04 71.42(16) 9_566 1_655
Cu04 S005 Cu04 71.42(16) 9_556 .
Cu04 S005 Cu04 111.3(3) 1_655 .
Cu04 S005 Cu04 71.42(16) 1_655 9_556
Ba01 O008 Ba01 95.2(4) 1_545 .
Ba01 O008 Ba02 87.29(5) . 1_665
Ba01 O008 Ba02 177.5(4) 1_545 1_665
Ba01 O008 Ba02 177.5(4) . 1_655
Ba01 O008 Ba02 87.29(5) 1_545 1_655
Ba02 O008 Ba02 90.2(4) 1_655 1_665
Cu03 O008 Ba01 96.1(3) . .
Cu03 O008 Ba01 96.1(3) . 1_545
Cu03 O008 Ba01 96.1(3) 1_655 .
Cu03 O008 Ba01 96.1(3) 1_655 1_545
Cu03 O008 Ba02 83.6(3) . 1_655
Cu03 O008 Ba02 83.6(3) . 1_665
Cu03 O008 Ba02 83.6(3) 1_655 1_665
Cu03 O008 Ba02 83.6(3) 1_655 1_655
Cu03 O008 Cu03 161.9(8) . 1_655
Ba02 O009 Ba02 93.7(5) 9 1_565
Ba02 O009 Ba02 172.5(10) 1_655 1_565
Ba02 O009 Ba02 172.5(10) . 1_665
Ba02 O009 Ba02 89.76(6) . 1_655
Ba02 O009 Ba02 89.76(6) 1_665 1_655
Ba02 O009 Ba02 93.7(5) 9 .
Ba02 O009 Ba02 89.76(6) 1_665 1_565
Ba02 O009 Ba02 93.7(5) 9 1_655
Ba02 O009 Ba02 93.7(5) 9 1_665
Ba02 O009 Ba02 89.76(6) . 1_565
Cu03 O009 Ba02 86.3(5) . 1_565
Cu03 O009 Ba02 86.3(5) . 1_655
Cu03 O009 Ba02 86.3(5) . .
Cu03 O009 Ba02 180.0 . 9
Cu03 O009 Ba02 86.3(5) . 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 Cu03 3.559(3) .
Ba01 Cu03 3.559(3) 1_655
Ba01 Cu03 3.559(3) 1_565
Ba01 Cu03 3.559(3) 1_665
Ba01 S005 3.252(4) .
Ba01 S005 3.252(4) 1_655
Ba01 S005 3.252(4) 1_665
Ba01 S005 3.252(4) 1_565
Ba01 O008 2.716(10) 1_565
Ba01 O008 2.716(10) 3_655
Ba01 O008 2.716(9) 3
Ba01 O008 2.716(9) .
Ba02 Cu03 3.294(3) 1_455
Ba02 Cu03 3.294(3) 1_545
Ba02 Cu03 3.294(3) 1_445
Ba02 O008 2.829(10) 1_445
Ba02 O008 2.829(10) 3_445
Ba02 O008 2.829(10) 1_455
Ba02 O008 2.829(10) 3_545
Ba02 O009 2.8414(16) 1_545
Ba02 O009 2.8414(16) 1_455
Ba02 O009 2.8414(16) .
Ba02 O009 2.8414(16) 1_445
Ba02 O009 2.76(2) 9
Cu03 O008 2.030(2) 3
Cu03 O008 2.030(2) 3_545
Cu03 O008 2.030(2) .
Cu03 O008 2.030(2) 1_455
Cu03 O009 1.86(2) .
Cu04 Cu04 2.8354(4) 9_566
Cu04 Cu04 2.8354(4) 9_456
Cu04 Cu04 2.8354(4) 9_556
Cu04 Cu04 2.8354(4) 9_466
Cu04 S005 2.429(5) 9_556
Cu04 S005 2.429(5) 9_566
Cu04 S005 2.429(5) 1_455
Cu04 S005 2.429(5) .
