#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339694.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_4339694
loop_
_publ_author_name
'Assoud, Abdeljalil'
'Xu, Jianxiao'
'Kleinke, Holger'
_publ_section_title
;
 Structures and physical properties of new semiconducting polyselenides
 Ba2CudeltaAg4-deltaSe5 with unprecedented linear Se(3)4- units.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9906
_journal_page_last               9911
_journal_paper_doi               10.1021/ic701278b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ag4 Ba2 Se5'
_chemical_formula_weight         1100.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.572(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.189(2)
_cell_length_b                   4.5528(6)
_cell_length_c                   9.2497(13)
_cell_measurement_temperature    298(2)
_cell_volume                     561.36(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0347
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2190
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    29.887
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.016
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.00036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0158P)²+7.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                820
_reflns_number_total             883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701278b-file002.cif
_cod_data_source_block           Ba2Ag4Se5
_cod_original_cell_volume        561.38(13)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4339694
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
Ba Ba 0.31233(3) 0.0000 0.31924(6) 0.01640(13) Uani 1 2 d S
Ag1 Ag 0.42379(6) 0.0000 0.04466(10) 0.03191(19) Uani 1 2 d S
Ag2 Ag 0.0624(2) 0.0000 0.2442(6) 0.0356(7) Uani 0.642(9) 2 d SP
Ag2A Ag 0.0591(4) 0.0000 0.1888(9) 0.0356(7) Uani 0.358(9) 2 d SP
Se1 Se 0.12738(6) 0.0000 0.86320(11) 0.01813(18) Uani 1 2 d S
Se2 Se 0.65681(6) 0.0000 0.29656(10) 0.01573(17) Uani 1 2 d S
Se3 Se 0.0000 0.0000 0.5000 0.0221(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
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
Se1 Ba Se1 87.43(2) 7_546 7_556
Se1 Ba Se2 130.138(16) 7_546 5_656
Se1 Ba Se2 130.138(16) 7_556 5_656
Se1 Ba Se2 85.880(17) 7_546 3_445
Se1 Ba Se2 151.43(2) 7_556 3_445
Se2 Ba Se2 73.316(19) 5_656 3_445
Se1 Ba Se2 151.43(2) 7_546 3_455
Se1 Ba Se2 85.880(17) 7_556 3_455
Se2 Ba Se2 73.316(19) 5_656 3_455
Se2 Ba Se2 86.85(2) 3_445 3_455
Se1 Ba Se3 105.911(19) 7_546 3
Se1 Ba Se3 49.011(16) 7_556 3
Se2 Ba Se3 85.582(14) 5_656 3
Se2 Ba Se3 158.63(2) 3_445 3
Se2 Ba Se3 90.348(15) 3_455 3
Se1 Ba Se3 49.011(16) 7_546 3_545
Se1 Ba Se3 105.911(19) 7_556 3_545
Se2 Ba Se3 85.582(14) 5_656 3_545
Se2 Ba Se3 90.348(15) 3_445 3_545
Se2 Ba Se3 158.63(2) 3_455 3_545
Se3 Ba Se3 84.588(15) 3 3_545
Se1 Ba Se1 71.60(2) 7_546 1_554
Se1 Ba Se1 71.60(2) 7_556 1_554
Se2 Ba Se1 142.79(2) 5_656 1_554
Se2 Ba Se1 79.93(2) 3_445 1_554
Se2 Ba Se1 79.93(2) 3_455 1_554
Se3 Ba Se1 120.417(13) 3 1_554
Se3 Ba Se1 120.417(13) 3_545 1_554
Se1 Ba Ag2A 116.47(7) 7_546 .
Se1 Ba Ag2A 116.47(7) 7_556 .
Se2 Ba Ag2A 78.83(11) 5_656 .
Se2 Ba Ag2A 44.76(3) 3_445 .
Se2 Ba Ag2A 44.76(3) 3_455 .
Se3 Ba Ag2A 134.98(3) 3 .
Se3 Ba Ag2A 134.98(3) 3_545 .
Se1 Ba Ag2A 63.96(11) 1_554 .
Se1 Ba Ag2 120.98(5) 7_546 .
Se1 Ba Ag2 120.98(5) 7_556 .
Se2 Ba Ag2 71.48(8) 5_656 .
Se2 Ba Ag2 43.636(13) 3_445 .
Se2 Ba Ag2 43.636(13) 3_455 .
Se3 Ba Ag2 132.31(3) 3 .
Se3 Ba Ag2 132.31(3) 3_545 .
Se1 Ba Ag2 71.30(8) 1_554 .
Ag2A Ba Ag2 7.34(9) . .
Se1 Ba Ag1 43.790(11) 7_546 .
Se1 Ba Ag1 43.790(11) 7_556 .
Se2 Ba Ag1 150.20(2) 5_656 .
Se2 Ba Ag1 125.498(16) 3_445 .
Se2 Ba Ag1 125.498(16) 3_455 .
Se3 Ba Ag1 72.615(14) 3 .
Se3 Ba Ag1 72.615(14) 3_545 .
Se1 Ba Ag1 67.02(2) 1_554 .
Ag2A Ba Ag1 130.98(11) . .
Ag2 Ba Ag1 138.32(8) . .
Se1 Ba Ag2 140.82(4) 7_546 7_556
Se1 Ba Ag2 89.77(5) 7_556 7_556
Se2 Ba Ag2 40.45(5) 5_656 7_556
Se2 Ba Ag2 112.54(6) 3_445 7_556
Se2 Ba Ag2 66.93(4) 3_455 7_556
Se3 Ba Ag2 47.61(5) 3 7_556
Se3 Ba Ag2 94.85(4) 3_545 7_556
Se1 Ba Ag2 143.15(3) 1_554 7_556
Ag2A Ba Ag2 99.65(7) . 7_556
Ag2 Ba Ag2 93.60(6) . 7_556
Ag1 Ba Ag2 120.05(6) . 7_556
Se2 Ag1 Se1 110.02(3) 5_655 7_556
Se2 Ag1 Se1 110.02(3) 5_655 7_546
Se1 Ag1 Se1 113.66(4) 7_556 7_546
Se2 Ag1 Ag2A 106.29(13) 5_655 3
Se1 Ag1 Ag2A 59.01(10) 7_556 3
Se1 Ag1 Ag2A 142.79(13) 7_546 3
Se2 Ag1 Ag2A 106.29(13) 5_655 3_545
Se1 Ag1 Ag2A 142.79(13) 7_556 3_545
Se1 Ag1 Ag2A 59.01(10) 7_546 3_545
Ag2A Ag1 Ag2A 103.13(19) 3 3_545
Se2 Ag1 Ag2 115.25(10) 5_655 3
Se1 Ag1 Ag2 54.83(6) 7_556 3
Se1 Ag1 Ag2 134.41(10) 7_546 3
Ag2A Ag1 Ag2 9.31(9) 3 3
Ag2A Ag1 Ag2 101.95(8) 3_545 3
Se2 Ag1 Ag2 115.25(10) 5_655 3_545
Se1 Ag1 Ag2 134.41(10) 7_556 3_545
Se1 Ag1 Ag2 54.83(6) 7_546 3_545
Ag2A Ag1 Ag2 101.95(8) 3 3_545
Ag2A Ag1 Ag2 9.31(9) 3_545 3_545
Ag2 Ag1 Ag2 99.29(10) 3 3_545
Se2 Ag1 Ag1 66.36(3) 5_655 5_655
Se1 Ag1 Ag1 121.89(2) 7_556 5_655
Se1 Ag1 Ag1 121.89(2) 7_546 5_655
Ag2A Ag1 Ag1 66.68(12) 3 5_655
Ag2A Ag1 Ag1 66.68(12) 3_545 5_655
Ag2 Ag1 Ag1 74.02(9) 3 5_655
Ag2 Ag1 Ag1 74.02(9) 3_545 5_655
Se2 Ag1 Ag2A 51.57(10) 5_655 7_545
Se1 Ag1 Ag2A 161.59(10) 7_556 7_545
Se1 Ag1 Ag2A 77.18(8) 7_546 7_545
Ag2A Ag1 Ag2A 121.76(7) 3 7_545
Ag2A Ag1 Ag2A 55.3(2) 3_545 7_545
Ag2 Ag1 Ag2A 128.76(14) 3 7_545
Ag2 Ag1 Ag2A 63.92(16) 3_545 7_545
Ag1 Ag1 Ag2A 55.07(9) 5_655 7_545
Se2 Ag1 Ag2A 51.57(10) 5_655 7
Se1 Ag1 Ag2A 77.18(8) 7_556 7
Se1 Ag1 Ag2A 161.59(10) 7_546 7
Ag2A Ag1 Ag2A 55.3(2) 3 7
Ag2A Ag1 Ag2A 121.76(7) 3_545 7
Ag2 Ag1 Ag2A 63.92(16) 3 7
Ag2 Ag1 Ag2A 128.76(14) 3_545 7
Ag1 Ag1 Ag2A 55.07(9) 5_655 7
Ag2A Ag1 Ag2A 88.74(16) 7_545 7
Se2 Ag1 Ba 133.39(3) 5_655 .
Se1 Ag1 Ba 56.952(19) 7_556 .
Se1 Ag1 Ba 56.952(19) 7_546 .
Ag2A Ag1 Ba 102.15(12) 3 .
Ag2A Ag1 Ba 102.15(12) 3_545 .
Ag2 Ag1 Ba 93.50(10) 3 .
Ag2 Ag1 Ba 93.50(10) 3_545 .
Ag1 Ag1 Ba 160.25(4) 5_655 .
Ag2A Ag1 Ba 133.12(8) 7_545 .
Ag2A Ag1 Ba 133.12(8) 7 .
Se2 Ag1 Ba 54.287(18) 5_655 7_545
Se1 Ag1 Ba 114.69(3) 7_556 7_545
Se1 Ag1 Ba 58.68(2) 7_546 7_545
Ag2A Ag1 Ba 158.21(12) 3 7_545
Ag2A Ag1 Ba 92.93(10) 3_545 7_545
Ag2 Ag1 Ba 164.19(6) 3 7_545
Ag2 Ag1 Ba 96.24(5) 3_545 7_545
Ag1 Ag1 Ba 107.73(3) 5_655 7_545
Ag2A Ag1 Ba 56.84(10) 7_545 7_545
Ag2A Ag1 Ba 103.67(10) 7 7_545
Ba Ag1 Ba 88.50(2) . 7_545
Se2 Ag2 Se2 119.95(12) 3_455 3_445
Se2 Ag2 Se1 120.03(6) 3_455 5_556
Se2 Ag2 Se1 120.03(6) 3_445 5_556
Se2 Ag2 Ag1 158.1(2) 3_455 3_445
Se2 Ag2 Ag1 66.94(4) 3_445 3_445
Se1 Ag2 Ag1 57.42(5) 5_556 3_445
Se2 Ag2 Ag1 66.94(4) 3_455 3_455
Se2 Ag2 Ag1 158.1(2) 3_445 3_455
Se1 Ag2 Ag1 57.42(5) 5_556 3_455
Ag1 Ag2 Ag1 99.29(10) 3_445 3_455
Se2 Ag2 Se3 105.70(13) 3_455 .
Se2 Ag2 Se3 105.70(13) 3_445 .
Se1 Ag2 Se3 57.69(9) 5_556 .
Ag1 Ag2 Se3 90.92(9) 3_445 .
Ag1 Ag2 Se3 90.92(9) 3_455 .
Se2 Ag2 Ag2A 96.14(15) 3_455 5
Se2 Ag2 Ag2A 96.14(15) 3_445 5
Se1 Ag2 Ag2A 77.22(7) 5_556 5
Ag1 Ag2 Ag2A 61.98(6) 3_445 5
Ag1 Ag2 Ag2A 61.98(6) 3_455 5
Se3 Ag2 Ag2A 134.91(6) . 5
Se2 Ag2 Ba 60.36(6) 3_455 .
Se2 Ag2 Ba 60.36(6) 3_445 .
Se1 Ag2 Ba 170.82(19) 5_556 .
Ag1 Ag2 Ba 118.31(10) 3_445 .
Ag1 Ag2 Ba 118.31(10) 3_455 .
Se3 Ag2 Ba 131.49(13) . .
Ag2A Ag2 Ba 93.60(17) 5 .
Se2 Ag2 Ba 54.42(7) 3_455 7_556
Se2 Ag2 Ba 113.23(13) 3_445 7_556
Se1 Ag2 Ba 101.15(12) 5_556 7_556
Ag1 Ag2 Ba 145.33(15) 3_445 7_556
Ag1 Ag2 Ba 87.90(6) 3_455 7_556
Se3 Ag2 Ba 54.88(7) . 7_556
Ag2A Ag2 Ba 145.68(4) 5 7_556
Ba Ag2 Ba 86.40(6) . 7_556
Se2 Ag2 Ba 113.23(13) 3_455 7_546
Se2 Ag2 Ba 54.42(7) 3_445 7_546
Se1 Ag2 Ba 101.15(12) 5_556 7_546
Ag1 Ag2 Ba 87.90(6) 3_445 7_546
Ag1 Ag2 Ba 145.33(15) 3_455 7_546
Se3 Ag2 Ba 54.88(7) . 7_546
Ag2A Ag2 Ba 145.68(4) 5 7_546
Ba Ag2 Ba 86.40(6) . 7_546
Ba Ag2 Ba 68.63(8) 7_556 7_546
Se2 Ag2A Se2 120.3(2) 3_455 3_445
Se2 Ag2A Se1 115.31(13) 3_455 5_556
Se2 Ag2A Se1 115.31(13) 3_445 5_556
Se2 Ag2A Ag2A 107.69(18) 3_455 5
Se2 Ag2A Ag2A 107.69(18) 3_445 5
Se1 Ag2A Ag2A 83.1(3) 5_556 5
Se2 Ag2A Ag1 171.4(2) 3_455 3_445
Se2 Ag2A Ag1 68.27(3) 3_445 3_445
Se1 Ag2A Ag1 57.14(10) 5_556 3_445
Ag2A Ag2A Ag1 68.52(16) 5 3_445
Se2 Ag2A Ag1 68.27(3) 3_455 3_455
Se2 Ag2A Ag1 171.4(2) 3_445 3_455
Se1 Ag2A Ag1 57.14(10) 5_556 3_455
Ag2A Ag2A Ag1 68.52(16) 5 3_455
Ag1 Ag2A Ag1 103.13(19) 3_445 3_455
Se2 Ag2A Ag1 126.8(2) 3_455 7_545
Se2 Ag2A Ag1 52.11(7) 3_445 7_545
Se1 Ag2A Ag1 112.25(15) 5_556 7_545
Ag2A Ag2A Ag1 56.18(14) 5 7_545
Ag1 Ag2A Ag1 58.24(7) 3_445 7_545
Ag1 Ag2A Ag1 124.7(2) 3_455 7_545
Se2 Ag2A Ag1 52.11(7) 3_455 7
Se2 Ag2A Ag1 126.8(2) 3_445 7
Se1 Ag2A Ag1 112.25(15) 5_556 7
Ag2A Ag2A Ag1 56.18(14) 5 7
Ag1 Ag2A Ag1 124.7(2) 3_445 7
Ag1 Ag2A Ag1 58.24(7) 3_455 7
Ag1 Ag2A Ag1 88.74(16) 7_545 7
Se2 Ag2A Ag2 106.02(17) 3_455 5
Se2 Ag2A Ag2 106.02(17) 3_445 5
Se1 Ag2A Ag2 87.09(12) 5_556 5
Ag2A Ag2A Ag2 3.96(16) 5 5
Ag1 Ag2A Ag2 70.70(10) 3_445 5
Ag1 Ag2A Ag2 70.70(10) 3_455 5
Ag1 Ag2A Ag2 54.11(12) 7_545 5
Ag1 Ag2A Ag2 54.11(12) 7 5
Se2 Ag2A Ba 62.68(12) 3_455 .
Se2 Ag2A Ba 62.68(12) 3_445 .
Se1 Ag2A Ba 172.0(2) 5_556 .
Ag2A Ag2A Ba 104.9(3) 5 .
Ag1 Ag2A Ba 125.43(11) 3_445 .
Ag1 Ag2A Ba 125.43(11) 3_455 .
Ag1 Ag2A Ba 73.13(11) 7_545 .
Ag1 Ag2A Ba 73.13(11) 7 .
Ag2 Ag2A Ba 100.95(18) 5 .
Ag2 Se1 Ag1 67.75(5) 5_556 7_556
Ag2 Se1 Ag1 67.75(5) 5_556 7_546
Ag1 Se1 Ag1 113.66(4) 7_556 7_546
Ag2 Se1 Se3 68.71(12) 5_556 .
Ag1 Se1 Se3 103.33(3) 7_556 .
Ag1 Se1 Se3 103.33(3) 7_546 .
Ag2 Se1 Ag2A 9.87(11) 5_556 5_556
Ag1 Se1 Ag2A 63.85(5) 7_556 5_556
Ag1 Se1 Ag2A 63.85(5) 7_546 5_556
Se3 Se1 Ag2A 78.58(14) . 5_556
Ag2 Se1 Ba 115.29(8) 5_556 7_546
Ag1 Se1 Ba 166.04(3) 7_556 7_546
Ag1 Se1 Ba 79.257(17) 7_546 7_546
Se3 Se1 Ba 67.163(18) . 7_546
Ag2A Se1 Ba 121.39(8) 5_556 7_546
Ag2 Se1 Ba 115.29(8) 5_556 7_556
Ag1 Se1 Ba 79.257(17) 7_556 7_556
Ag1 Se1 Ba 166.04(3) 7_546 7_556
Se3 Se1 Ba 67.163(18) . 7_556
Ag2A Se1 Ba 121.39(8) 5_556 7_556
Ba Se1 Ba 87.43(2) 7_546 7_556
Ag2 Se1 Ba 117.88(12) 5_556 1_556
Ag1 Se1 Ba 80.09(2) 7_556 1_556
Ag1 Se1 Ba 80.09(2) 7_546 1_556
Se3 Se1 Ba 173.41(3) . 1_556
Ag2A Se1 Ba 108.01(14) 5_556 1_556
Ba Se1 Ba 108.40(2) 7_546 1_556
Ba Se1 Ba 108.40(2) 7_556 1_556
Ag2A Se2 Ag2A 120.3(2) 3_545 3
Ag2A Se2 Ag2 10.60(10) 3_545 3_545
Ag2A Se2 Ag2 121.27(7) 3 3_545
Ag2A Se2 Ag2 121.27(7) 3_545 3
Ag2A Se2 Ag2 10.60(10) 3 3
Ag2 Se2 Ag2 119.95(12) 3_545 3
Ag2A Se2 Ag1 76.32(14) 3_545 5_655
Ag2A Se2 Ag1 76.32(14) 3 5_655
Ag2 Se2 Ag1 86.48(11) 3_545 5_655
Ag2 Se2 Ag1 86.48(11) 3 5_655
Ag2A Se2 Ba 95.72(14) 3_545 5_656
Ag2A Se2 Ba 95.72(14) 3 5_656
Ag2 Se2 Ba 85.13(12) 3_545 5_656
Ag2 Se2 Ba 85.13(12) 3 5_656
Ag1 Se2 Ba 163.19(3) 5_655 5_656
Ag2A Se2 Ba 153.23(14) 3_545 3
Ag2A Se2 Ba 72.56(12) 3 3
Ag2 Se2 Ba 161.54(9) 3_545 3
Ag2 Se2 Ba 76.01(7) 3 3
Ag1 Se2 Ba 85.30(2) 5_655 3
Ba Se2 Ba 106.684(19) 5_656 3
Ag2A Se2 Ba 72.56(12) 3_545 3_545
Ag2A Se2 Ba 153.23(14) 3 3_545
Ag2 Se2 Ba 76.01(6) 3_545 3_545
Ag2 Se2 Ba 161.54(9) 3 3_545
Ag1 Se2 Ba 85.30(2) 5_655 3_545
Ba Se2 Ba 106.684(19) 5_656 3_545
Ba Se2 Ba 86.85(2) 3 3_545
Se1 Se3 Se1 180.0 . 5_556
Se1 Se3 Ag2 53.60(7) . 5_556
Se1 Se3 Ag2 126.40(7) 5_556 5_556
Se1 Se3 Ag2 126.40(7) . .
Se1 Se3 Ag2 53.60(7) 5_556 .
Ag2 Se3 Ag2 180.0 5_556 .
Se1 Se3 Ba 116.174(13) . 3_445
Se1 Se3 Ba 63.826(13) 5_556 3_445
Ag2 Se3 Ba 77.51(5) 5_556 3_445
Ag2 Se3 Ba 102.49(5) . 3_445
Se1 Se3 Ba 63.826(13) . 7_556
Se1 Se3 Ba 116.174(13) 5_556 7_556
Ag2 Se3 Ba 102.49(5) 5_556 7_556
Ag2 Se3 Ba 77.51(5) . 7_556
Ba Se3 Ba 180.00(3) 3_445 7_556
Se1 Se3 Ba 116.174(13) . 3_455
Se1 Se3 Ba 63.826(13) 5_556 3_455
Ag2 Se3 Ba 77.51(5) 5_556 3_455
Ag2 Se3 Ba 102.49(5) . 3_455
Ba Se3 Ba 84.588(15) 3_445 3_455
Ba Se3 Ba 95.412(15) 7_556 3_455
Se1 Se3 Ba 63.826(13) . 7_546
Se1 Se3 Ba 116.174(13) 5_556 7_546
Ag2 Se3 Ba 102.49(5) 5_556 7_546
Ag2 Se3 Ba 77.51(5) . 7_546
Ba Se3 Ba 95.412(15) 3_445 7_546
Ba Se3 Ba 84.588(15) 7_556 7_546
Ba Se3 Ba 180.0 3_455 7_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba Se1 3.2941(7) 7_546
Ba Se1 3.2941(7) 7_556
Ba Se2 3.2960(10) 5_656
Ba Se2 3.3115(7) 3_445
Ba Se2 3.3115(7) 3_455
Ba Se3 3.3828(5) 3
Ba Se3 3.3828(5) 3_545
Ba Se1 3.5249(11) 1_554
Ba Ag2A 3.556(6) .
Ba Ag2 3.697(3) .
Ba Ag1 3.8610(9) .
Ba Ag2 4.038(4) 7_556
Ag1 Se2 2.6439(11) 5_655
Ag1 Se1 2.7196(6) 7_556
Ag1 Se1 2.7196(6) 7_546
Ag1 Ag2A 2.906(4) 3
Ag1 Ag2A 2.906(4) 3_545
Ag1 Ag2 2.987(2) 3
Ag1 Ag2 2.987(2) 3_545
Ag1 Ag1 3.0141(16) 5_655
Ag1 Ag2A 3.255(5) 7_545
Ag1 Ag2A 3.255(5) 7
Ag1 Ba 4.0647(8) 7_545
Ag2 Se2 2.6293(16) 3_455
Ag2 Se2 2.6293(16) 3_445
Ag2 Se1 2.639(3) 5_556
Ag2 Ag1 2.987(2) 3_445
Ag2 Ag1 2.987(2) 3_455
Ag2 Se3 3.054(5) .
Ag2 Ag2A 3.312(10) 5
Ag2 Ba 4.038(4) 7_556
Ag2 Ba 4.038(4) 7_546
Ag2A Se2 2.624(3) 3_455
Ag2A Se2 2.624(3) 3_445
Ag2A Se1 2.775(6) 5_556
Ag2A Ag2A 2.876(13) 5
Ag2A Ag1 2.906(4) 3_445
Ag2A Ag1 2.906(4) 3_455
Ag2A Ag1 3.255(5) 7_545
Ag2A Ag1 3.255(5) 7
Ag2A Ag2 3.312(10) 5
Se1 Ag2 2.639(3) 5_556
Se1 Ag1 2.7196(6) 7_556
Se1 Ag1 2.7196(6) 7_546
Se1 Se3 2.7706(9) .
Se1 Ag2A 2.775(6) 5_556
Se1 Ba 3.2941(7) 7_546
Se1 Ba 3.2941(7) 7_556
Se1 Ba 3.5249(11) 1_556
Se2 Ag2A 2.624(3) 3_545
Se2 Ag2A 2.624(3) 3
Se2 Ag2 2.6293(16) 3_545
Se2 Ag2 2.6293(16) 3
Se2 Ag1 2.6439(11) 5_655
Se2 Ba 3.2960(10) 5_656
Se2 Ba 3.3115(7) 3
Se2 Ba 3.3115(7) 3_545
Se3 Se1 2.7706(9) 5_556
Se3 Ag2 3.054(5) 5_556
Se3 Ba 3.3828(5) 3_445
Se3 Ba 3.3828(5) 7_556
Se3 Ba 3.3828(5) 3_455
Se3 Ba 3.3828(5) 7_546
