#------------------------------------------------------------------------------
#$Date: 2021-05-20 11:23:24 +0300 (Thu, 20 May 2021) $
#$Revision: 265365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562707.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_1562707
loop_
_publ_author_name
'Mesbah, Adel'
'Lebègue, Sébastien'
'Klingsporn, Jordan M.'
'Stojko, Wojciech'
'Van Duyne, Richard P.'
'Ibers, James A.'
_publ_section_title
;
 Synthesis, crystal structure, and optical properties of Ba2Cu2ThS5, and
 electronic structures of Ba2Cu2ThS5 and Ba2Cu2US5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              349
_journal_page_last               353
_journal_paper_doi               10.1016/j.jssc.2013.01.016
_journal_volume                  200
_journal_year                    2013
_chemical_formula_sum            'Ba2 Cu2 S5 Th'
_chemical_formula_weight         794.10
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.891(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5616(8)
_cell_length_b                   4.1159(2)
_cell_length_c                   9.3548(6)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.424
_cell_measurement_theta_min      4.840
_cell_volume                     469.76(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8631
_diffrn_reflns_theta_full        36.41
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    29.513
_exptl_absorpt_correction_T_max  0.5761
_exptl_absorpt_correction_T_min  0.1041
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.00166(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0238
_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 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0188P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1085
_reflns_number_total             1268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-200-349.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1562707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.0000 0.0000 0.0000 0.00574(7) Uani 1 4 d S . .
Ba1 Ba 0.17549(2) 0.0000 0.69240(4) 0.00671(7) Uani 1 2 d S . .
Cu1 Cu 0.55513(6) 0.0000 0.29972(8) 0.00819(12) Uani 1 2 d S . .
S1 S 0.14893(11) 0.0000 0.31396(15) 0.0069(2) Uani 1 2 d S . .
S2 S 0.38445(11) 0.0000 0.06498(16) 0.0071(2) Uani 1 2 d S . .
S3 S 0.0000 0.5000 0.5000 0.0069(3) Uani 1 4 d S . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
S1 Th1 S1 180.0 . 5
S1 Th1 S2 90.70(3) . 7
S1 Th1 S2 89.30(3) 5 7
S1 Th1 S2 89.30(3) . 3_445
S1 Th1 S2 90.70(3) 5 3_445
S2 Th1 S2 180.00(5) 7 3_445
S1 Th1 S2 90.70(3) . 7_545
S1 Th1 S2 89.30(3) 5 7_545
S2 Th1 S2 94.20(4) 7 7_545
S2 Th1 S2 85.80(4) 3_445 7_545
S1 Th1 S2 89.30(3) . 3_455
S1 Th1 S2 90.70(3) 5 3_455
S2 Th1 S2 85.80(4) 7 3_455
S2 Th1 S2 94.20(4) 3_445 3_455
S2 Th1 S2 180.00(5) 7_545 3_455
S1 Th1 Cu1 134.387(16) . 7_545
S1 Th1 Cu1 45.613(16) 5 7_545
S2 Th1 Cu1 102.38(3) 7 7_545
S2 Th1 Cu1 77.62(3) 3_445 7_545
S2 Th1 Cu1 45.41(3) 7_545 7_545
S2 Th1 Cu1 134.59(3) 3_455 7_545
S1 Th1 Cu1 45.613(16) . 3_455
S1 Th1 Cu1 134.387(16) 5 3_455
S2 Th1 Cu1 77.62(3) 7 3_455
S2 Th1 Cu1 102.38(3) 3_445 3_455
S2 Th1 Cu1 134.59(3) 7_545 3_455
S2 Th1 Cu1 45.41(3) 3_455 3_455
Cu1 Th1 Cu1 180.00(2) 7_545 3_455
S1 Th1 Cu1 45.613(16) . 3_445
S1 Th1 Cu1 134.387(16) 5 3_445
S2 Th1 Cu1 134.58(3) 7 3_445
S2 Th1 Cu1 45.41(3) 3_445 3_445
S2 Th1 Cu1 77.62(3) 7_545 3_445
S2 Th1 Cu1 102.38(3) 3_455 3_445
Cu1 Th1 Cu1 102.563(16) 7_545 3_445
Cu1 Th1 Cu1 77.437(16) 3_455 3_445
S1 Th1 Cu1 134.387(16) . 7
S1 Th1 Cu1 45.613(16) 5 7
S2 Th1 Cu1 45.41(3) 7 7
S2 Th1 Cu1 134.58(3) 3_445 7
S2 Th1 Cu1 102.38(3) 7_545 7
S2 Th1 Cu1 77.62(3) 3_455 7
Cu1 Th1 Cu1 77.437(16) 7_545 7
Cu1 Th1 Cu1 102.563(16) 3_455 7
Cu1 Th1 Cu1 180.0 3_445 7
S1 Th1 Th1 90.0 . 1_565
S1 Th1 Th1 90.0 5 1_565
S2 Th1 Th1 42.90(2) 7 1_565
S2 Th1 Th1 137.10(2) 3_445 1_565
S2 Th1 Th1 137.10(2) 7_545 1_565
S2 Th1 Th1 42.90(2) 3_455 1_565
Cu1 Th1 Th1 128.718(8) 7_545 1_565
Cu1 Th1 Th1 51.282(8) 3_455 1_565
Cu1 Th1 Th1 128.718(8) 3_445 1_565
Cu1 Th1 Th1 51.282(8) 7 1_565
S1 Th1 Th1 90.0 . 1_545
S1 Th1 Th1 90.0 5 1_545
S2 Th1 Th1 137.10(2) 7 1_545
S2 Th1 Th1 42.90(2) 3_445 1_545
S2 Th1 Th1 42.90(2) 7_545 1_545
S2 Th1 Th1 137.10(2) 3_455 1_545
Cu1 Th1 Th1 51.282(8) 7_545 1_545
Cu1 Th1 Th1 128.718(8) 3_455 1_545
Cu1 Th1 Th1 51.282(8) 3_445 1_545
Cu1 Th1 Th1 128.718(8) 7 1_545
Th1 Th1 Th1 180.0 1_565 1_545
S3 Ba1 S3 84.337(9) 1_545 .
S3 Ba1 S1 145.33(3) 1_545 7_556
S3 Ba1 S1 87.137(19) . 7_556
S3 Ba1 S1 87.137(19) 1_545 7_546
S3 Ba1 S1 145.33(3) . 7_546
S1 Ba1 S1 81.04(3) 7_556 7_546
S3 Ba1 S1 71.725(17) 1_545 .
S3 Ba1 S1 71.725(17) . .
S1 Ba1 S1 73.68(3) 7_556 .
S1 Ba1 S1 73.68(3) 7_546 .
S3 Ba1 S2 133.468(10) 1_545 1_556
S3 Ba1 S2 133.468(10) . 1_556
S1 Ba1 S2 73.87(3) 7_556 1_556
S1 Ba1 S2 73.87(3) 7_546 1_556
S1 Ba1 S2 136.87(3) . 1_556
S3 Ba1 S2 116.47(2) 1_545 7_556
S3 Ba1 S2 68.69(2) . 7_556
S1 Ba1 S2 91.15(2) 7_556 7_556
S1 Ba1 S2 143.44(3) 7_546 7_556
S1 Ba1 S2 138.14(2) . 7_556
S2 Ba1 S2 69.65(3) 1_556 7_556
S3 Ba1 S2 68.69(2) 1_545 7_546
S3 Ba1 S2 116.47(2) . 7_546
S1 Ba1 S2 143.44(3) 7_556 7_546
S1 Ba1 S2 91.15(2) 7_546 7_546
S1 Ba1 S2 138.14(2) . 7_546
S2 Ba1 S2 69.65(3) 1_556 7_546
S2 Ba1 S2 74.13(3) 7_556 7_546
S3 Ba1 Cu1 121.975(10) 1_545 5_656
S3 Ba1 Cu1 121.975(10) . 5_656
S1 Ba1 Cu1 40.577(16) 7_556 5_656
S1 Ba1 Cu1 40.577(16) 7_546 5_656
S1 Ba1 Cu1 70.63(3) . 5_656
S2 Ba1 Cu1 66.25(3) 1_556 5_656
S2 Ba1 Cu1 121.15(2) 7_556 5_656
S2 Ba1 Cu1 121.15(2) 7_546 5_656
S3 Ba1 Cu1 37.565(10) 1_545 7_546
S3 Ba1 Cu1 86.559(11) . 7_546
S1 Ba1 Cu1 172.550(18) 7_556 7_546
S1 Ba1 Cu1 106.407(17) 7_546 7_546
S1 Ba1 Cu1 107.99(2) . 7_546
S2 Ba1 Cu1 107.89(2) 1_556 7_546
S2 Ba1 Cu1 82.86(2) 7_556 7_546
S2 Ba1 Cu1 38.55(2) 7_546 7_546
Cu1 Ba1 Cu1 146.861(7) 5_656 7_546
S3 Ba1 Cu1 86.559(11) 1_545 7_556
S3 Ba1 Cu1 37.565(10) . 7_556
S1 Ba1 Cu1 106.407(17) 7_556 7_556
S1 Ba1 Cu1 172.550(18) 7_546 7_556
S1 Ba1 Cu1 107.99(2) . 7_556
S2 Ba1 Cu1 107.89(2) 1_556 7_556
S2 Ba1 Cu1 38.55(2) 7_556 7_556
S2 Ba1 Cu1 82.86(2) 7_546 7_556
Cu1 Ba1 Cu1 146.861(7) 5_656 7_556
Cu1 Ba1 Cu1 66.143(13) 7_546 7_556
S3 Ba1 Cu1 36.198(10) 1_545 3_445
S3 Ba1 Cu1 84.418(11) . 3_445
S1 Ba1 Cu1 109.55(3) 7_556 3_445
S1 Ba1 Cu1 69.37(2) 7_546 3_445
S1 Ba1 Cu1 37.537(13) . 3_445
S2 Ba1 Cu1 141.801(15) 1_556 3_445
S2 Ba1 Cu1 145.32(3) 7_556 3_445
S2 Ba1 Cu1 100.671(19) 7_546 3_445
Cu1 Ba1 Cu1 91.307(16) 5_656 3_445
Cu1 Ba1 Cu1 73.763(17) 7_546 3_445
Cu1 Ba1 Cu1 107.294(12) 7_556 3_445
S3 Cu1 S1 107.98(4) 3_545 3
S3 Cu1 S1 107.98(4) 3_545 3_545
S1 Cu1 S1 118.68(6) 3 3_545
S3 Cu1 S2 102.65(4) 3_545 .
S1 Cu1 S2 109.17(4) 3 .
S1 Cu1 S2 109.17(4) 3_545 .
S3 Cu1 Th1 131.324(16) 3_545 3_545
S1 Cu1 Th1 120.19(4) 3 3_545
S1 Cu1 Th1 55.03(3) 3_545 3_545
S2 Cu1 Th1 56.62(2) . 3_545
S3 Cu1 Th1 131.324(16) 3_545 3
S1 Cu1 Th1 55.03(3) 3 3
S1 Cu1 Th1 120.19(4) 3_545 3
S2 Cu1 Th1 56.62(2) . 3
Th1 Cu1 Th1 77.436(16) 3_545 3
S3 Cu1 Ba1 131.84(3) 3_545 5_656
S1 Cu1 Ba1 59.45(3) 3 5_656
S1 Cu1 Ba1 59.45(3) 3_545 5_656
S2 Cu1 Ba1 125.51(4) . 5_656
Th1 Cu1 Ba1 82.482(14) 3_545 5_656
Th1 Cu1 Ba1 82.482(14) 3 5_656
S3 Cu1 Ba1 54.332(13) 3_545 7_546
S1 Cu1 Ba1 153.34(3) 3 7_546
S1 Cu1 Ba1 87.41(3) 3_545 7_546
S2 Cu1 Ba1 62.64(3) . 7_546
Th1 Cu1 Ba1 78.086(11) 3_545 7_546
Th1 Cu1 Ba1 118.44(2) 3 7_546
Ba1 Cu1 Ba1 146.861(7) 5_656 7_546
S3 Cu1 Ba1 54.332(13) 3_545 7_556
S1 Cu1 Ba1 87.41(3) 3 7_556
S1 Cu1 Ba1 153.34(3) 3_545 7_556
S2 Cu1 Ba1 62.64(3) . 7_556
Th1 Cu1 Ba1 118.44(2) 3_545 7_556
Th1 Cu1 Ba1 78.086(11) 3 7_556
Ba1 Cu1 Ba1 146.861(7) 5_656 7_556
Ba1 Cu1 Ba1 66.142(13) 7_546 7_556
S3 Cu1 Ba1 51.905(13) 3_545 3
S1 Cu1 Ba1 59.94(3) 3 3
S1 Cu1 Ba1 114.11(4) 3_545 3
S2 Cu1 Ba1 134.75(3) . 3
Th1 Cu1 Ba1 168.62(2) 3_545 3
Th1 Cu1 Ba1 108.607(6) 3 3
Ba1 Cu1 Ba1 88.693(16) 5_656 3
Ba1 Cu1 Ba1 106.237(17) 7_546 3
Ba1 Cu1 Ba1 72.706(12) 7_556 3
S3 Cu1 Ba1 51.905(13) 3_545 3_545
S1 Cu1 Ba1 114.11(4) 3 3_545
S1 Cu1 Ba1 59.94(3) 3_545 3_545
S2 Cu1 Ba1 134.75(3) . 3_545
Th1 Cu1 Ba1 108.607(6) 3_545 3_545
Th1 Cu1 Ba1 168.62(2) 3 3_545
Ba1 Cu1 Ba1 88.693(16) 5_656 3_545
Ba1 Cu1 Ba1 72.706(12) 7_546 3_545
Ba1 Cu1 Ba1 106.237(17) 7_556 3_545
Ba1 Cu1 Ba1 63.822(13) 3 3_545
Cu1 S1 Cu1 118.68(6) 3_445 3_455
Cu1 S1 Th1 79.36(4) 3_445 .
Cu1 S1 Th1 79.36(4) 3_455 .
Cu1 S1 Ba1 160.69(5) 3_445 7_556
Cu1 S1 Ba1 79.973(19) 3_455 7_556
Th1 S1 Ba1 100.84(3) . 7_556
Cu1 S1 Ba1 79.973(19) 3_445 7_546
Cu1 S1 Ba1 160.69(5) 3_455 7_546
Th1 S1 Ba1 100.84(3) . 7_546
Ba1 S1 Ba1 81.04(3) 7_556 7_546
Cu1 S1 Ba1 82.52(4) 3_445 .
Cu1 S1 Ba1 82.52(4) 3_455 .
Th1 S1 Ba1 143.99(5) . .
Ba1 S1 Ba1 106.32(3) 7_556 .
Ba1 S1 Ba1 106.32(3) 7_546 .
Cu1 S2 Th1 77.96(3) . 3
Cu1 S2 Th1 77.96(3) . 3_545
Th1 S2 Th1 94.20(4) 3 3_545
Cu1 S2 Ba1 168.24(6) . 1_554
Th1 S2 Ba1 94.14(3) 3 1_554
Th1 S2 Ba1 94.14(3) 3_545 1_554
Cu1 S2 Ba1 78.81(3) . 7_556
Th1 S2 Ba1 91.118(13) 3 7_556
Th1 S2 Ba1 154.50(5) 3_545 7_556
Ba1 S2 Ba1 110.35(3) 1_554 7_556
Cu1 S2 Ba1 78.81(3) . 7_546
Th1 S2 Ba1 154.50(5) 3 7_546
Th1 S2 Ba1 91.118(13) 3_545 7_546
Ba1 S2 Ba1 110.35(3) 1_554 7_546
Ba1 S2 Ba1 74.13(3) 7_556 7_546
Cu1 S3 Cu1 180.0 7_556 3_455
Cu1 S3 Ba1 88.102(15) 7_556 .
Cu1 S3 Ba1 91.898(15) 3_455 .
Cu1 S3 Ba1 91.897(15) 7_556 5_556
Cu1 S3 Ba1 88.103(15) 3_455 5_556
Ba1 S3 Ba1 95.664(9) . 5_556
Cu1 S3 Ba1 88.103(15) 7_556 1_565
Cu1 S3 Ba1 91.897(15) 3_455 1_565
Ba1 S3 Ba1 84.336(9) . 1_565
Ba1 S3 Ba1 180.0 5_556 1_565
Cu1 S3 Ba1 91.897(15) 7_556 5_566
Cu1 S3 Ba1 88.103(15) 3_455 5_566
Ba1 S3 Ba1 180.0 . 5_566
Ba1 S3 Ba1 84.336(9) 5_556 5_566
Ba1 S3 Ba1 95.664(9) 1_565 5_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 S1 2.7432(13) .
Th1 S1 2.7432(13) 5
Th1 S2 2.8093(9) 7
Th1 S2 2.8093(9) 3_445
Th1 S2 2.8093(9) 7_545
Th1 S2 2.8093(9) 3_455
Th1 Cu1 3.2901(6) 7_545
Th1 Cu1 3.2901(6) 3_455
Th1 Cu1 3.2901(6) 3_445
Th1 Cu1 3.2901(6) 7
Th1 Th1 4.1159(2) 1_565
Th1 Th1 4.1159(2) 1_545
Ba1 S3 3.0656(3) 1_545
Ba1 S3 3.0656(3) .
Ba1 S1 3.1674(10) 7_556
Ba1 S1 3.1674(10) 7_546
Ba1 S1 3.3984(14) .
Ba1 S2 3.3990(14) 1_556
Ba1 S2 3.4145(11) 7_556
Ba1 S2 3.4145(11) 7_546
Ba1 Cu1 3.6218(8) 5_656
Ba1 Cu1 3.7713(6) 7_546
Ba1 Cu1 3.7713(6) 7_556
Ba1 Cu1 3.8932(7) 3_445
Cu1 S3 2.3005(7) 3_545
Cu1 S1 2.3924(7) 3
Cu1 S1 2.3924(7) 3_545
Cu1 S2 2.3960(15) .
Cu1 Th1 3.2901(6) 3_545
Cu1 Th1 3.2901(6) 3
Cu1 Ba1 3.6217(8) 5_656
Cu1 Ba1 3.7714(6) 7_546
Cu1 Ba1 3.7714(6) 7_556
Cu1 Ba1 3.8932(7) 3
Cu1 Ba1 3.8932(7) 3_545
S1 Cu1 2.3924(7) 3_445
S1 Cu1 2.3924(7) 3_455
S1 Ba1 3.1673(10) 7_556
S1 Ba1 3.1673(10) 7_546
S2 Th1 2.8093(9) 3
S2 Th1 2.8093(9) 3_545
S2 Ba1 3.3990(14) 1_554
S2 Ba1 3.4145(11) 7_556
S2 Ba1 3.4145(11) 7_546
S3 Cu1 2.3005(7) 7_556
S3 Cu1 2.3005(7) 3_455
S3 Ba1 3.0656(3) 5_556
S3 Ba1 3.0656(3) 1_565
S3 Ba1 3.0656(3) 5_566
