# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ba3Cu1526S831Te269
_database_code_depnum_ccdc_archive 'CCDC 1871621'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba3 Cu15.26 S8.31 Te2.69'
_chemical_formula_sum            'Ba3 Cu15.26 S8.31 Te2.69'
_chemical_formula_weight         1991.67

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'




loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   11.9007(10)
_cell_length_b                   11.9007(10)
_cell_length_c                   27.433(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3364.8(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    848
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.897
_exptl_crystal_F_000             5301
_exptl_absorpt_coefficient_mu    23.485
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   
;
 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_standards_number         3
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7819
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         29.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1243
_reflns_number_gt                1104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+311.9026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1243
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ba1 Ba 0.47177(3) 0.52823(3) 0.08655(2) 0.01607(17) Uani 1 2 d S T P . .
Cu1 Cu 0.2325(2) 0.01337(14) 0.13515(6) 0.0391(6) Uani 0.816(6) 1 d . . . . .
Cu1B Cu 0.1373(13) -0.0175(9) 0.1503(3) 0.046(4) Uani 0.138(6) 1 d . . . . .
Cu2 Cu 0.42377(11) 0.57623(11) 0.35185(9) 0.0586(9) Uani 0.945(9) 2 d S T . . .
Cu3 Cu 0.52396(8) 0.47604(8) 0.28215(5) 0.0243(5) Uani 0.996(7) 2 d S T . . .
Cu4 Cu 0.54640(9) 0.45360(9) 0.37995(6) 0.0339(6) Uani 0.961(8) 2 d S T . . .
Cu5 Cu 0.000000 0.000000 0.16876(18) 0.0415(18) Uani 0.629(15) 6 d S T . . .
Cu6 Cu 0.333333 0.666667 0.4340(6) 0.033(5) Uani 0.201(14) 6 d S T . . .
S1 S 0.77521(4) 0.22479(4) 0.11060(3) 0.0124(3) Uani 0.435(6) 2 d S T P . .
S3 S 0.3197(2) 0.000000 0.000000 0.0135(4) Uani 1 2 d S T P . .
S4 S 0.000000 0.000000 0.35945(17) 0.0162(8) Uani 1 6 d S T P . .
S5 S 0.47814(13) 0.52186(13) 0.20550(8) 0.0170(5) Uani 1 2 d S T P . .
Te1 Te 0.77521(4) 0.22479(4) 0.11060(3) 0.0124(3) Uani 0.565(6) 2 d S T P . .
Te2 Te 0.000000 0.000000 0.07669(4) 0.0168(2) Uani 1 6 d S T P . .




_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S5 3.1333(17) 27 ?
Ba1 S5 3.1333(17) 26_455 ?
Ba1 S3 3.2525(16) 21 ?
Ba1 S3 3.2525(16) 3_665 ?
Ba1 S5 3.266(2) . ?
Ba1 S4 3.300(2) 13_554 ?
Ba1 Te1 3.5484(6) 2_655 ?
Ba1 Te1 3.5484(6) 3_665 ?
Ba1 Cu1 3.5974(19) 3_665 ?
Ba1 Cu1 3.5974(19) 24 ?
Ba1 Cu3 3.6485(12) 26_455 ?
Ba1 Cu3 3.6485(12) 27 ?
Te1 Cu6 2.254(2) 13_544 ?
Te1 Cu1B 2.383(9) 11 ?
Te1 Cu1B 2.383(9) 26 ?
Te1 Cu2 2.554(2) 13_544 ?
Te1 Cu1 2.638(2) 2_655 ?
Te1 Cu1 2.638(2) 23_655 ?
Te1 Cu5 2.683(3) 25 ?
Te1 Cu1 2.7013(18) 11 ?
Te1 Cu1 2.7013(18) 26 ?
Te1 Cu4 2.779(2) 13_544 ?
Te2 Cu5 2.526(5) . ?
Te2 Cu4 2.6126(17) 13_444 ?
Te2 Cu4 2.6127(17) 14_544 ?
Te2 Cu4 2.6127(17) 15_554 ?
Te2 Cu1B 2.670(10) 24 ?
Te2 Cu1B 2.670(10) 2 ?
Te2 Cu1B 2.670(10) 23 ?
Te2 Cu1B 2.670(10) 22 ?
Te2 Cu1B 2.670(10) 3 ?
Te2 Cu1B 2.670(10) . ?
Te2 Cu3 3.0235(17) 25 ?
Te2 Cu3 3.0237(17) 27_445 ?
S3 Cu3 2.3908(15) 15_554 ?
S3 Cu3 2.3909(15) 25 ?
S3 Cu4 2.4333(19) 15_554 ?
S3 Cu4 2.4334(19) 25 ?
S3 Cu2 2.6089(17) 25 ?
S3 Cu2 2.6089(17) 15_554 ?
S4 Cu2 2.230(3) 32_445 ?
S4 Cu2 2.230(3) 31 ?
S4 Cu2 2.230(3) 33_545 ?
S5 Cu1 2.197(2) 25 ?
S5 Cu1 2.197(2) 10 ?
S5 Cu3 2.305(3) . ?
S5 Cu1B 2.476(11) 25 ?
S5 Cu1B 2.476(11) 10 ?
Cu1 Cu1B 1.084(13) . ?
Cu1 Cu1B 2.312(11) 22 ?
Cu1 Cu1 2.449(3) 24 ?
Cu1 Cu1B 2.490(9) 24 ?
Cu1 Cu1 2.703(4) 12 ?
Cu1 Cu4 2.721(2) 15_554 ?
Cu1 Cu3 2.813(2) 25 ?
Cu1 Cu5 2.845(3) . ?
Cu1 Cu1 2.926(4) 22 ?
Cu1B Cu1B 1.43(2) 22 ?
Cu1B Cu5 1.820(14) . ?
Cu1B Cu1B 2.052(19) 24 ?
Cu1B Cu6 2.857(18) 31 ?
Cu1B Cu1B 3.03(2) 3 ?
Cu1B Cu1B 3.03(2) 2 ?
Cu2 Cu4 2.643(3) . ?
Cu2 Cu3 2.815(3) . ?
Cu2 Cu6 2.924(13) . ?
Cu3 Cu4 2.723(2) . ?
Cu3 Cu4 2.7426(12) 32 ?
Cu3 Cu4 2.7426(12) 33_545 ?
Cu5 Cu6 1.753(17) 31 ?

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
S5 Ba1 S5 111.18(9) 27 26_455 ?
S5 Ba1 S3 152.35(5) 27 21 ?
S5 Ba1 S3 78.31(5) 26_455 21 ?
S5 Ba1 S3 78.31(5) 27 3_665 ?
S5 Ba1 S3 152.35(5) 26_455 3_665 ?
S3 Ba1 S3 82.54(6) 21 3_665 ?
S5 Ba1 S5 69.90(5) 27 . ?
S5 Ba1 S5 69.90(5) 26_455 . ?
S3 Ba1 S5 136.24(3) 21 . ?
S3 Ba1 S5 136.24(3) 3_665 . ?
S5 Ba1 S4 78.81(5) 27 13_554 ?
S5 Ba1 S4 78.81(5) 26_455 13_554 ?
S3 Ba1 S4 77.76(5) 21 13_554 ?
S3 Ba1 S4 77.76(5) 3_665 13_554 ?
S5 Ba1 S4 122.46(8) . 13_554 ?
S5 Ba1 Te1 80.63(4) 27 2_655 ?
S5 Ba1 Te1 137.57(4) 26_455 2_655 ?
S3 Ba1 Te1 110.47(3) 21 2_655 ?
S3 Ba1 Te1 68.25(2) 3_665 2_655 ?
S5 Ba1 Te1 77.37(4) . 2_655 ?
S4 Ba1 Te1 143.10(3) 13_554 2_655 ?
S5 Ba1 Te1 137.57(4) 27 3_665 ?
S5 Ba1 Te1 80.63(4) 26_455 3_665 ?
S3 Ba1 Te1 68.25(2) 21 3_665 ?
S3 Ba1 Te1 110.47(3) 3_665 3_665 ?
S5 Ba1 Te1 77.37(4) . 3_665 ?
S4 Ba1 Te1 143.10(3) 13_554 3_665 ?
Te1 Ba1 Te1 66.19(3) 2_655 3_665 ?
S5 Ba1 Cu1 37.31(5) 27 3_665 ?
S5 Ba1 Cu1 134.52(5) 26_455 3_665 ?
S3 Ba1 Cu1 146.41(4) 21 3_665 ?
S3 Ba1 Cu1 68.69(4) 3_665 3_665 ?
S5 Ba1 Cu1 67.77(3) . 3_665 ?
S4 Ba1 Cu1 111.05(3) 13_554 3_665 ?
Te1 Ba1 Cu1 43.32(3) 2_655 3_665 ?
Te1 Ba1 Cu1 105.24(3) 3_665 3_665 ?
S5 Ba1 Cu1 134.52(5) 27 24 ?
S5 Ba1 Cu1 37.31(5) 26_455 24 ?
S3 Ba1 Cu1 68.69(4) 21 24 ?
S3 Ba1 Cu1 146.41(4) 3_665 24 ?
S5 Ba1 Cu1 67.77(3) . 24 ?
S4 Ba1 Cu1 111.05(3) 13_554 24 ?
Te1 Ba1 Cu1 105.24(3) 2_655 24 ?
Te1 Ba1 Cu1 43.32(3) 3_665 24 ?
Cu1 Ba1 Cu1 130.18(6) 3_665 24 ?
S5 Ba1 Cu3 139.44(5) 27 26_455 ?
S5 Ba1 Cu3 38.81(5) 26_455 26_455 ?
S3 Ba1 Cu3 40.03(3) 21 26_455 ?
S3 Ba1 Cu3 117.69(4) 3_665 26_455 ?
S5 Ba1 Cu3 105.99(3) . 26_455 ?
S4 Ba1 Cu3 69.86(2) 13_554 26_455 ?
Te1 Ba1 Cu3 139.27(3) 2_655 26_455 ?
Te1 Ba1 Cu3 74.88(2) 3_665 26_455 ?
Cu1 Ba1 Cu3 173.33(4) 3_665 26_455 ?
Cu1 Ba1 Cu3 45.68(4) 24 26_455 ?
S5 Ba1 Cu3 38.81(5) 27 27 ?
S5 Ba1 Cu3 139.44(5) 26_455 27 ?
S3 Ba1 Cu3 117.69(4) 21 27 ?
S3 Ba1 Cu3 40.03(3) 3_665 27 ?
S5 Ba1 Cu3 105.99(3) . 27 ?
S4 Ba1 Cu3 69.86(2) 13_554 27 ?
Te1 Ba1 Cu3 74.88(2) 2_655 27 ?
Te1 Ba1 Cu3 139.27(3) 3_665 27 ?
Cu1 Ba1 Cu3 45.68(4) 3_665 27 ?
Cu1 Ba1 Cu3 173.33(4) 24 27 ?
Cu3 Ba1 Cu3 137.72(5) 26_455 27 ?
Cu6 Te1 Cu1B 76.0(5) 13_544 11 ?
Cu6 Te1 Cu1B 76.0(5) 13_544 26 ?
Cu1B Te1 Cu1B 51.0(5) 11 26 ?
Cu6 Te1 Cu2 74.6(4) 13_544 13_544 ?
Cu1B Te1 Cu2 140.8(3) 11 13_544 ?
Cu1B Te1 Cu2 140.8(3) 26 13_544 ?
Cu6 Te1 Cu1 150.78(13) 13_544 2_655 ?
Cu1B Te1 Cu1 83.1(3) 11 2_655 ?
Cu1B Te1 Cu1 106.2(3) 26 2_655 ?
Cu2 Te1 Cu1 112.12(6) 13_544 2_655 ?
Cu6 Te1 Cu1 150.78(13) 13_544 23_655 ?
Cu1B Te1 Cu1 106.2(3) 11 23_655 ?
Cu1B Te1 Cu1 83.1(3) 26 23_655 ?
Cu2 Te1 Cu1 112.12(6) 13_544 23_655 ?
Cu1 Te1 Cu1 55.32(7) 2_655 23_655 ?
Cu6 Te1 Cu5 40.4(4) 13_544 25 ?
Cu1B Te1 Cu5 41.6(3) 11 25 ?
Cu1B Te1 Cu5 41.6(3) 26 25 ?
Cu2 Te1 Cu5 115.09(11) 13_544 25 ?
Cu1 Te1 Cu5 124.50(9) 2_655 25 ?
Cu1 Te1 Cu5 124.50(9) 23_655 25 ?
Cu6 Te1 Cu1 99.6(4) 13_544 11 ?
Cu1B Te1 Cu1 23.6(3) 11 11 ?
Cu1B Te1 Cu1 58.2(2) 26 11 ?
Cu2 Te1 Cu1 152.68(3) 13_544 11 ?
Cu1 Te1 Cu1 60.83(7) 2_655 11 ?
Cu1 Te1 Cu1 86.18(5) 23_655 11 ?
Cu5 Te1 Cu1 63.78(9) 25 11 ?
Cu6 Te1 Cu1 99.6(4) 13_544 26 ?
Cu1B Te1 Cu1 58.2(2) 11 26 ?
Cu1B Te1 Cu1 23.6(3) 26 26 ?
Cu2 Te1 Cu1 152.68(3) 13_544 26 ?
Cu1 Te1 Cu1 86.18(5) 2_655 26 ?
Cu1 Te1 Cu1 60.83(7) 23_655 26 ?
Cu5 Te1 Cu1 63.78(9) 25 26 ?
Cu1 Te1 Cu1 53.91(6) 11 26 ?
Cu6 Te1 Cu4 133.9(4) 13_544 13_544 ?
Cu1B Te1 Cu4 142.6(3) 11 13_544 ?
Cu1B Te1 Cu4 142.6(3) 26 13_544 ?
Cu2 Te1 Cu4 59.23(6) 13_544 13_544 ?
Cu1 Te1 Cu4 60.25(5) 2_655 13_544 ?
Cu1 Te1 Cu4 60.25(5) 23_655 13_544 ?
Cu5 Te1 Cu4 174.32(10) 25 13_544 ?
Cu1 Te1 Cu4 121.07(6) 11 13_544 ?
Cu1 Te1 Cu4 121.07(6) 26 13_544 ?
Cu6 Te1 Ba1 85.04(8) 13_544 2_655 ?
Cu1B Te1 Ba1 123.7(2) 11 2_655 ?
Cu1B Te1 Ba1 73.2(2) 26 2_655 ?
Cu2 Te1 Ba1 78.850(16) 13_544 2_655 ?
Cu1 Te1 Ba1 123.87(4) 2_655 2_655 ?
Cu1 Te1 Ba1 69.33(4) 23_655 2_655 ?
Cu5 Te1 Ba1 92.80(2) 25 2_655 ?
Cu1 Te1 Ba1 127.85(4) 11 2_655 ?
Cu1 Te1 Ba1 74.02(3) 26 2_655 ?
Cu4 Te1 Ba1 86.130(17) 13_544 2_655 ?
Cu6 Te1 Ba1 85.04(8) 13_544 3_665 ?
Cu1B Te1 Ba1 73.2(2) 11 3_665 ?
Cu1B Te1 Ba1 123.7(2) 26 3_665 ?
Cu2 Te1 Ba1 78.850(16) 13_544 3_665 ?
Cu1 Te1 Ba1 69.33(4) 2_655 3_665 ?
Cu1 Te1 Ba1 123.87(4) 23_655 3_665 ?
Cu5 Te1 Ba1 92.80(2) 25 3_665 ?
Cu1 Te1 Ba1 74.02(3) 11 3_665 ?
Cu1 Te1 Ba1 127.85(4) 26 3_665 ?
Cu4 Te1 Ba1 86.130(17) 13_544 3_665 ?
Ba1 Te1 Ba1 157.30(3) 2_655 3_665 ?
Cu5 Te2 Cu4 108.41(5) . 13_444 ?
Cu5 Te2 Cu4 108.41(5) . 14_544 ?
Cu4 Te2 Cu4 110.51(5) 13_444 14_544 ?
Cu5 Te2 Cu4 108.41(5) . 15_554 ?
Cu4 Te2 Cu4 110.51(5) 13_444 15_554 ?
Cu4 Te2 Cu4 110.51(5) 14_544 15_554 ?
Cu5 Te2 Cu1B 40.9(3) . 24 ?
Cu4 Te2 Cu1B 100.1(2) 13_444 24 ?
Cu4 Te2 Cu1B 143.7(2) 14_544 24 ?
Cu4 Te2 Cu1B 74.7(3) 15_554 24 ?
Cu5 Te2 Cu1B 40.9(3) . 2 ?
Cu4 Te2 Cu1B 74.7(3) 13_444 2 ?
Cu4 Te2 Cu1B 143.7(2) 14_544 2 ?
Cu4 Te2 Cu1B 100.1(2) 15_554 2 ?
Cu1B Te2 Cu1B 31.0(5) 24 2 ?
Cu5 Te2 Cu1B 40.9(3) . 23 ?
Cu4 Te2 Cu1B 74.7(3) 13_444 23 ?
Cu4 Te2 Cu1B 100.1(2) 14_544 23 ?
Cu4 Te2 Cu1B 143.7(2) 15_554 23 ?
Cu1B Te2 Cu1B 69.1(4) 24 23 ?
Cu1B Te2 Cu1B 45.2(4) 2 23 ?
Cu5 Te2 Cu1B 40.9(3) . 22 ?
Cu4 Te2 Cu1B 143.7(2) 13_444 22 ?
Cu4 Te2 Cu1B 74.7(3) 14_544 22 ?
Cu4 Te2 Cu1B 100.0(2) 15_554 22 ?
Cu1B Te2 Cu1B 69.1(4) 24 22 ?
Cu1B Te2 Cu1B 81.3(6) 2 22 ?
Cu1B Te2 Cu1B 69.1(4) 23 22 ?
Cu5 Te2 Cu1B 40.9(3) . 3 ?
Cu4 Te2 Cu1B 100.1(2) 13_444 3 ?
Cu4 Te2 Cu1B 74.7(3) 14_544 3 ?
Cu4 Te2 Cu1B 143.7(2) 15_554 3 ?
Cu1B Te2 Cu1B 81.3(6) 24 3 ?
Cu1B Te2 Cu1B 69.1(4) 2 3 ?
Cu1B Te2 Cu1B 31.0(5) 23 3 ?
Cu1B Te2 Cu1B 45.2(4) 22 3 ?
Cu5 Te2 Cu1B 40.9(3) . . ?
Cu4 Te2 Cu1B 143.7(2) 13_444 . ?
Cu4 Te2 Cu1B 100.0(2) 14_544 . ?
Cu4 Te2 Cu1B 74.7(3) 15_554 . ?
Cu1B Te2 Cu1B 45.2(4) 24 . ?
Cu1B Te2 Cu1B 69.1(4) 2 . ?
Cu1B Te2 Cu1B 81.3(6) 23 . ?
Cu1B Te2 Cu1B 31.0(5) 22 . ?
Cu1B Te2 Cu1B 69.1(4) 3 . ?
Cu5 Te2 Cu3 103.38(3) . 25 ?
Cu4 Te2 Cu3 148.21(7) 13_444 25 ?
Cu4 Te2 Cu3 57.681(10) 14_544 25 ?
Cu4 Te2 Cu3 57.681(10) 15_554 25 ?
Cu1B Te2 Cu3 103.9(2) 24 25 ?
Cu1B Te2 Cu3 133.7(3) 2 25 ?
Cu1B Te2 Cu3 133.7(3) 23 25 ?
Cu1B Te2 Cu3 66.0(2) 22 25 ?
Cu1B Te2 Cu3 103.9(2) 3 25 ?
Cu1B Te2 Cu3 66.0(2) . 25 ?
Cu5 Te2 Cu3 103.38(3) . 27_445 ?
Cu4 Te2 Cu3 57.680(10) 13_444 27_445 ?
Cu4 Te2 Cu3 57.684(10) 14_544 27_445 ?
Cu4 Te2 Cu3 148.21(7) 15_554 27_445 ?
Cu1B Te2 Cu3 133.7(3) 24 27_445 ?
Cu1B Te2 Cu3 103.9(2) 2 27_445 ?
Cu1B Te2 Cu3 66.0(2) 23 27_445 ?
Cu1B Te2 Cu3 103.9(2) 22 27_445 ?
Cu1B Te2 Cu3 66.0(2) 3 27_445 ?
Cu1B Te2 Cu3 133.7(3) . 27_445 ?
Cu3 Te2 Cu3 114.81(2) 25 27_445 ?
Cu3 S3 Cu3 116.53(12) 15_554 25 ?
Cu3 S3 Cu4 68.71(6) 15_554 15_554 ?
Cu3 S3 Cu4 69.28(7) 25 15_554 ?
Cu3 S3 Cu4 69.28(7) 15_554 25 ?
Cu3 S3 Cu4 68.71(6) 25 25 ?
Cu4 S3 Cu4 94.09(12) 15_554 25 ?
Cu3 S3 Cu2 125.66(6) 15_554 25 ?
Cu3 S3 Cu2 68.36(6) 25 25 ?
Cu4 S3 Cu2 136.86(8) 15_554 25 ?
Cu4 S3 Cu2 63.10(6) 25 25 ?
Cu3 S3 Cu2 68.36(6) 15_554 15_554 ?
Cu3 S3 Cu2 125.66(6) 25 15_554 ?
Cu4 S3 Cu2 63.10(6) 15_554 15_554 ?
Cu4 S3 Cu2 136.87(8) 25 15_554 ?
Cu2 S3 Cu2 156.52(12) 25 15_554 ?
Cu3 S3 Ba1 152.34(5) 15_554 2_655 ?
Cu3 S3 Ba1 78.94(4) 25 2_655 ?
Cu4 S3 Ba1 99.03(4) 15_554 2_655 ?
Cu4 S3 Ba1 137.90(3) 25 2_655 ?
Cu2 S3 Ba1 80.58(6) 25 2_655 ?
Cu2 S3 Ba1 83.99(6) 15_554 2_655 ?
Cu3 S3 Ba1 78.94(4) 15_554 20 ?
Cu3 S3 Ba1 152.34(5) 25 20 ?
Cu4 S3 Ba1 137.90(3) 15_554 20 ?
Cu4 S3 Ba1 99.03(4) 25 20 ?
Cu2 S3 Ba1 83.99(6) 25 20 ?
Cu2 S3 Ba1 80.57(6) 15_554 20 ?
Ba1 S3 Ba1 97.46(6) 2_655 20 ?
Cu2 S4 Cu2 92.74(16) 32_445 31 ?
Cu2 S4 Cu2 92.74(16) 32_445 33_545 ?
Cu2 S4 Cu2 92.74(16) 31 33_545 ?
Cu2 S4 Ba1 85.09(5) 32_445 7_445 ?
Cu2 S4 Ba1 176.85(18) 31 7_445 ?
Cu2 S4 Ba1 85.09(5) 33_545 7_445 ?
Cu2 S4 Ba1 176.85(18) 32_445 8 ?
Cu2 S4 Ba1 85.09(5) 31 8 ?
Cu2 S4 Ba1 85.09(5) 33_545 8 ?
Ba1 S4 Ba1 96.98(9) 7_445 8 ?
Cu2 S4 Ba1 85.09(5) 32_445 9_455 ?
Cu2 S4 Ba1 85.09(5) 31 9_455 ?
Cu2 S4 Ba1 176.85(18) 33_545 9_455 ?
Ba1 S4 Ba1 96.98(9) 7_445 9_455 ?
Ba1 S4 Ba1 96.98(9) 8 9_455 ?
Cu1 S5 Cu1 83.49(14) 25 10 ?
Cu1 S5 Cu3 77.29(9) 25 . ?
Cu1 S5 Cu3 77.29(9) 10 . ?
Cu1 S5 Cu1B 25.9(3) 25 25 ?
Cu1 S5 Cu1B 58.9(3) 10 25 ?
Cu3 S5 Cu1B 81.3(2) . 25 ?
Cu1 S5 Cu1B 58.9(3) 25 10 ?
Cu1 S5 Cu1B 25.9(3) 10 10 ?
Cu3 S5 Cu1B 81.3(2) . 10 ?
Cu1B S5 Cu1B 33.5(6) 25 10 ?
Cu1 S5 Ba1 157.88(11) 25 27 ?
Cu1 S5 Ba1 82.89(6) 10 27 ?
Cu3 S5 Ba1 82.76(6) . 27 ?
Cu1B S5 Ba1 141.0(3) 25 27 ?
Cu1B S5 Ba1 108.8(3) 10 27 ?
Cu1 S5 Ba1 82.89(6) 25 26_455 ?
Cu1 S5 Ba1 157.88(11) 10 26_455 ?
Cu3 S5 Ba1 82.76(6) . 26_455 ?
Cu1B S5 Ba1 108.8(3) 25 26_455 ?
Cu1B S5 Ba1 141.0(3) 10 26_455 ?
Ba1 S5 Ba1 104.13(8) 27 26_455 ?
Cu1 S5 Ba1 86.47(8) 25 . ?
Cu1 S5 Ba1 86.47(8) 10 . ?
Cu3 S5 Ba1 158.12(12) . . ?
Cu1B S5 Ba1 77.8(2) 25 . ?
Cu1B S5 Ba1 77.8(2) 10 . ?
Ba1 S5 Ba1 109.95(5) 27 . ?
Ba1 S5 Ba1 109.95(5) 26_455 . ?
Cu1B Cu1 S5 91.5(5) . 25 ?
Cu1B Cu1 Cu1B 26.4(5) . 22 ?
S5 Cu1 Cu1B 66.5(3) 25 22 ?
Cu1B Cu1 Cu1 79.4(5) . 24 ?
S5 Cu1 Cu1 166.96(7) 25 24 ?
Cu1B Cu1 Cu1 102.8(3) 22 24 ?
Cu1B Cu1 Cu1B 54.1(6) . 24 ?
S5 Cu1 Cu1B 144.5(3) 25 24 ?
Cu1B Cu1 Cu1B 78.1(6) 22 24 ?
Cu1 Cu1 Cu1B 25.3(3) 24 24 ?
Cu1B Cu1 Te1 141.3(5) . 3_665 ?
S5 Cu1 Te1 127.15(9) 25 3_665 ?
Cu1B Cu1 Te1 164.1(3) 22 3_665 ?
Cu1 Cu1 Te1 62.34(4) 24 3_665 ?
Cu1B Cu1 Te1 87.5(3) 24 3_665 ?
Cu1B Cu1 Te1 61.5(5) . 27_445 ?
S5 Cu1 Te1 120.71(9) 25 27_445 ?
Cu1B Cu1 Te1 83.4(3) 22 27_445 ?
Cu1 Cu1 Te1 63.04(3) 24 27_445 ?
Cu1B Cu1 Te1 54.5(2) 24 27_445 ?
Te1 Cu1 Te1 93.82(5) 3_665 27_445 ?
Cu1B Cu1 Cu1 116.8(5) . 12 ?
S5 Cu1 Cu1 102.54(7) 25 12 ?
Cu1B Cu1 Cu1 128.5(2) 22 12 ?
Cu1 Cu1 Cu1 90.0 24 12 ?
Cu1B Cu1 Cu1 101.3(3) 24 12 ?
Te1 Cu1 Cu1 60.75(7) 3_665 12 ?
Te1 Cu1 Cu1 58.42(6) 27_445 12 ?
Cu1B Cu1 Cu4 106.7(5) . 15_554 ?
S5 Cu1 Cu4 111.29(9) 25 15_554 ?
Cu1B Cu1 Cu4 106.8(2) 22 15_554 ?
Cu1 Cu1 Cu4 63.26(3) 24 15_554 ?
Cu1B Cu1 Cu4 75.8(2) 24 15_554 ?
Te1 Cu1 Cu4 62.45(5) 3_665 15_554 ?
Te1 Cu1 Cu4 126.27(6) 27_445 15_554 ?
Cu1 Cu1 Cu4 123.20(10) 12 15_554 ?
Cu1B Cu1 Cu3 95.8(5) . 25 ?
S5 Cu1 Cu3 53.07(7) 25 25 ?
Cu1B Cu1 Cu3 74.2(3) 22 25 ?
Cu1 Cu1 Cu3 118.05(4) 24 25 ?
Cu1B Cu1 Cu3 115.6(2) 24 25 ?
Te1 Cu1 Cu3 106.76(6) 3_665 25 ?
Te1 Cu1 Cu3 157.24(9) 27_445 25 ?
Cu1 Cu1 Cu3 140.96(9) 12 25 ?
Cu4 Cu1 Cu3 59.38(5) 15_554 25 ?
Cu1B Cu1 Cu5 15.0(5) . . ?
S5 Cu1 Cu5 105.97(8) 25 . ?
Cu1B Cu1 Cu5 39.7(3) 22 . ?
Cu1 Cu1 Cu5 64.50(3) 24 . ?
Cu1B Cu1 Cu5 39.2(3) 24 . ?
Te1 Cu1 Cu5 126.68(5) 3_665 . ?
Te1 Cu1 Cu5 57.79(9) 27_445 . ?
Cu1 Cu1 Cu5 116.12(12) 12 . ?
Cu4 Cu1 Cu5 96.96(11) 15_554 . ?
Cu3 Cu1 Cu5 100.99(10) 25 . ?
Cu1B Cu1 Cu1 46.2(5) . 22 ?
S5 Cu1 Cu1 48.26(7) 25 22 ?
Cu1B Cu1 Cu1 19.8(3) 22 22 ?
Cu1 Cu1 Cu1 120.0 24 22 ?
Cu1B Cu1 Cu1 96.4(3) 24 22 ?
Te1 Cu1 Cu1 165.15(4) 3_665 22 ?
Te1 Cu1 Cu1 100.12(4) 27_445 22 ?
Cu1 Cu1 Cu1 131.74(6) 12 22 ?
Cu4 Cu1 Cu1 104.55(5) 15_554 22 ?
Cu3 Cu1 Cu1 58.66(4) 25 22 ?
Cu5 Cu1 Cu1 59.05(4) . 22 ?
Cu1 Cu1B Cu1B 133.8(5) . 22 ?
Cu1 Cu1B Cu5 156.1(8) . . ?
Cu1B Cu1B Cu5 66.9(3) 22 . ?
Cu1 Cu1B Cu1B 100.6(5) . 24 ?
Cu1B Cu1B Cu1B 120.001(4) 22 24 ?
Cu5 Cu1B Cu1B 55.7(3) . 24 ?
Cu1 Cu1B Cu1 114.1(6) . 22 ?
Cu1B Cu1B Cu1 19.8(3) 22 22 ?
Cu5 Cu1B Cu1 86.1(5) . 22 ?
Cu1B Cu1B Cu1 135.9(3) 24 22 ?
Cu1 Cu1B Te1 94.9(6) . 27_445 ?
Cu1B Cu1B Te1 120.9(3) 22 27_445 ?
Cu5 Cu1B Te1 78.1(4) . 27_445 ?
Cu1B Cu1B Te1 64.5(2) 24 27_445 ?
Cu1 Cu1B Te1 133.7(5) 22 27_445 ?
Cu1 Cu1B S5 62.5(5) . 25 ?
Cu1B Cu1B S5 73.3(3) 22 25 ?
Cu5 Cu1B S5 140.1(6) . 25 ?
Cu1B Cu1B S5 160.9(3) 24 25 ?
Cu1 Cu1B S5 54.5(2) 22 25 ?
Te1 Cu1B S5 122.7(4) 27_445 25 ?
Cu1 Cu1B Cu1 75.2(5) . 24 ?
Cu1B Cu1B Cu1 142.5(3) 22 24 ?
Cu5 Cu1B Cu1 81.0(3) . 24 ?
Cu1B Cu1B Cu1 25.3(3) 24 24 ?
Cu1 Cu1B Cu1 152.2(5) 22 24 ?
Te1 Cu1B Cu1 67.3(2) 27_445 24 ?
S5 Cu1B Cu1 136.8(6) 25 24 ?
Cu1 Cu1B Te2 105.1(6) . . ?
Cu1B Cu1B Te2 74.5(2) 22 . ?
Cu5 Cu1B Te2 65.3(4) . . ?
Cu1B Cu1B Te2 67.41(19) 24 . ?
Cu1 Cu1B Te2 77.6(3) 22 . ?
Te1 Cu1B Te2 130.4(4) 27_445 . ?
S5 Cu1B Te2 106.7(3) 25 . ?
Cu1 Cu1B Te2 74.7(3) 24 . ?
Cu1 Cu1B Cu6 144.8(7) . 31 ?
Cu1B Cu1B Cu6 75.6(2) 22 31 ?
Cu5 Cu1B Cu6 36.1(3) . 31 ?
Cu1B Cu1B Cu6 69.0(2) 24 31 ?
Cu1 Cu1B Cu6 93.9(4) 22 31 ?
Te1 Cu1B Cu6 49.9(2) 27_445 31 ?
S5 Cu1B Cu6 129.9(4) 25 31 ?
Cu1 Cu1B Cu6 90.1(3) 24 31 ?
Te2 Cu1B Cu6 101.4(5) . 31 ?
Cu1 Cu1B Cu1B 156.9(5) . 3 ?
Cu1B Cu1B Cu1B 35.9(3) 22 3 ?
Cu5 Cu1B Cu1B 33.72(14) . 3 ?
Cu1B Cu1B Cu1B 84.1(3) 24 3 ?
Cu1 Cu1B Cu1B 53.6(5) 22 3 ?
Te1 Cu1B Cu1B 107.4(3) 27_445 3 ?
S5 Cu1B Cu1B 108.0(6) 25 3 ?
Cu1 Cu1B Cu1B 107.4(3) 24 3 ?
Te2 Cu1B Cu1B 55.5(2) . 3 ?
Cu6 Cu1B Cu1B 58.0(2) 31 3 ?
Cu1 Cu1B Cu1B 122.4(7) . 2 ?
Cu1B Cu1B Cu1B 95.9(3) 22 2 ?
Cu5 Cu1B Cu1B 33.72(14) . 2 ?
Cu1B Cu1B Cu1B 24.1(3) 24 2 ?
Cu1 Cu1B Cu1B 112.5(5) 22 2 ?
Te1 Cu1B Cu1B 75.4(3) 27_445 2 ?
S5 Cu1B Cu1B 161.7(4) 25 2 ?
Cu1 Cu1B Cu1B 48.3(3) 24 2 ?
Te2 Cu1B Cu1B 55.5(2) . 2 ?
Cu6 Cu1B Cu1B 58.0(2) 31 2 ?
Cu1B Cu1B Cu1B 60.0 3 2 ?
S4 Cu2 Te1 131.71(15) 31 7_455 ?
S4 Cu2 S3 116.19(9) 31 25 ?
Te1 Cu2 S3 95.55(6) 7_455 25 ?
S4 Cu2 S3 116.19(9) 31 8 ?
Te1 Cu2 S3 95.55(6) 7_455 8 ?
S3 Cu2 S3 93.64(12) 25 8 ?
S4 Cu2 Cu4 163.66(16) 31 . ?
Te1 Cu2 Cu4 64.64(7) 7_455 . ?
S3 Cu2 Cu4 55.20(6) 25 . ?
S3 Cu2 Cu4 55.20(6) 8 . ?
S4 Cu2 Cu3 103.90(13) 31 . ?
Te1 Cu2 Cu3 124.40(8) 7_455 . ?
S3 Cu2 Cu3 52.15(6) 25 . ?
S3 Cu2 Cu3 52.15(6) 8 . ?
Cu4 Cu2 Cu3 59.76(7) . . ?
S4 Cu2 Cu6 83.7(2) 31 . ?
Te1 Cu2 Cu6 48.0(2) 7_455 . ?
S3 Cu2 Cu6 124.62(11) 25 . ?
S3 Cu2 Cu6 124.62(11) 8 . ?
Cu4 Cu2 Cu6 112.6(2) . . ?
Cu3 Cu2 Cu6 172.4(2) . . ?
S4 Cu2 Ba1 59.35(8) 31 26_455 ?
Te1 Cu2 Ba1 139.71(2) 7_455 26_455 ?
S3 Cu2 Ba1 57.09(5) 25 26_455 ?
S3 Cu2 Ba1 113.56(8) 8 26_455 ?
Cu4 Cu2 Ba1 109.24(7) . 26_455 ?
Cu3 Cu2 Ba1 64.63(5) . 26_455 ?
Cu6 Cu2 Ba1 120.54(14) . 26_455 ?
S4 Cu2 Ba1 59.35(8) 31 27 ?
Te1 Cu2 Ba1 139.71(2) 7_455 27 ?
S3 Cu2 Ba1 113.56(8) 25 27 ?
S3 Cu2 Ba1 57.09(5) 8 27 ?
Cu4 Cu2 Ba1 109.24(7) . 27 ?
Cu3 Cu2 Ba1 64.63(5) . 27 ?
Cu6 Cu2 Ba1 120.54(14) . 27 ?
Ba1 Cu2 Ba1 80.57(5) 26_455 27 ?
S5 Cu3 S3 118.37(6) . 8 ?
S5 Cu3 S3 118.37(6) . 25 ?
S3 Cu3 S3 105.44(6) 8 25 ?
S5 Cu3 Cu4 165.59(11) . . ?
S3 Cu3 Cu4 56.38(4) 8 . ?
S3 Cu3 Cu4 56.38(4) 25 . ?
S5 Cu3 Cu4 107.21(7) . 32 ?
S3 Cu3 Cu4 56.09(5) 8 32 ?
S3 Cu3 Cu4 133.46(8) 25 32 ?
Cu4 Cu3 Cu4 81.35(6) . 32 ?
S5 Cu3 Cu4 107.21(7) . 33_545 ?
S3 Cu3 Cu4 133.46(8) 8 33_545 ?
S3 Cu3 Cu4 56.09(5) 25 33_545 ?
Cu4 Cu3 Cu4 81.35(6) . 33_545 ?
Cu4 Cu3 Cu4 103.03(9) 32 33_545 ?
S5 Cu3 Cu1 49.65(6) . 25 ?
S3 Cu3 Cu1 158.55(6) 8 25 ?
S3 Cu3 Cu1 95.91(4) 25 25 ?
Cu4 Cu3 Cu1 139.97(5) . 25 ?
Cu4 Cu3 Cu1 107.09(7) 32 25 ?
Cu4 Cu3 Cu1 58.64(5) 33_545 25 ?
S5 Cu3 Cu1 49.65(6) . 10 ?
S3 Cu3 Cu1 95.91(4) 8 10 ?
S3 Cu3 Cu1 158.55(6) 25 10 ?
Cu4 Cu3 Cu1 139.97(5) . 10 ?
Cu4 Cu3 Cu1 58.64(5) 32 10 ?
Cu4 Cu3 Cu1 107.09(7) 33_545 10 ?
Cu1 Cu3 Cu1 62.68(8) 25 10 ?
S5 Cu3 Cu2 108.61(10) . . ?
S3 Cu3 Cu2 59.50(4) 8 . ?
S3 Cu3 Cu2 59.50(4) 25 . ?
Cu4 Cu3 Cu2 56.98(6) . . ?
Cu4 Cu3 Cu2 115.11(5) 32 . ?
Cu4 Cu3 Cu2 115.11(5) 33_545 . ?
Cu1 Cu3 Cu2 137.26(6) 25 . ?
Cu1 Cu3 Cu2 137.26(6) 10 . ?
S5 Cu3 Te2 100.81(9) . 25 ?
S3 Cu3 Te2 106.25(6) 8 25 ?
S3 Cu3 Te2 106.25(6) 25 25 ?
Cu4 Cu3 Te2 93.60(6) . 25 ?
Cu4 Cu3 Te2 53.61(4) 32 25 ?
Cu4 Cu3 Te2 53.61(4) 33_545 25 ?
Cu1 Cu3 Te2 64.81(5) 25 25 ?
Cu1 Cu3 Te2 64.81(5) 10 25 ?
Cu2 Cu3 Te2 150.58(7) . 25 ?
S5 Cu3 Ba1 58.43(5) . 26_455 ?
S3 Cu3 Ba1 126.42(7) 8 26_455 ?
S3 Cu3 Ba1 61.03(5) 25 26_455 ?
Cu4 Cu3 Ba1 112.24(5) . 26_455 ?
Cu4 Cu3 Ba1 165.48(6) 32 26_455 ?
Cu4 Cu3 Ba1 84.70(4) 33_545 26_455 ?
Cu1 Cu3 Ba1 66.20(5) 25 26_455 ?
Cu1 Cu3 Ba1 107.52(5) 10 26_455 ?
Cu2 Cu3 Ba1 71.18(4) . 26_455 ?
Te2 Cu3 Ba1 127.29(3) 25 26_455 ?
S5 Cu3 Ba1 58.43(5) . 27 ?
S3 Cu3 Ba1 61.03(5) 8 27 ?
S3 Cu3 Ba1 126.42(7) 25 27 ?
Cu4 Cu3 Ba1 112.24(5) . 27 ?
Cu4 Cu3 Ba1 84.70(4) 32 27 ?
Cu4 Cu3 Ba1 165.48(6) 33_545 27 ?
Cu1 Cu3 Ba1 107.52(5) 25 27 ?
Cu1 Cu3 Ba1 66.20(5) 10 27 ?
Cu2 Cu3 Ba1 71.18(4) . 27 ?
Te2 Cu3 Ba1 127.29(3) 25 27 ?
Ba1 Cu3 Ba1 85.27(4) 26_455 27 ?
S3 Cu4 S3 102.86(6) 25 8 ?
S3 Cu4 Te2 118.96(6) 25 7 ?
S3 Cu4 Te2 118.96(6) 8 7 ?
S3 Cu4 Cu2 61.69(5) 25 . ?
S3 Cu4 Cu2 61.69(5) 8 . ?
Te2 Cu4 Cu2 178.55(10) 7 . ?
S3 Cu4 Cu1 146.21(8) 25 8 ?
S3 Cu4 Cu1 97.32(5) 8 8 ?
Te2 Cu4 Cu1 71.91(6) 7 8 ?
Cu2 Cu4 Cu1 106.82(9) . 8 ?
S3 Cu4 Cu1 97.32(5) 25 29 ?
S3 Cu4 Cu1 146.21(8) 8 29 ?
Te2 Cu4 Cu1 71.91(6) 7 29 ?
Cu2 Cu4 Cu1 106.82(9) . 29 ?
Cu1 Cu4 Cu1 53.48(7) 8 29 ?
S3 Cu4 Cu3 54.91(4) 25 . ?
S3 Cu4 Cu3 54.91(4) 8 . ?
Te2 Cu4 Cu3 118.19(9) 7 . ?
Cu2 Cu4 Cu3 63.26(7) . . ?
Cu1 Cu4 Cu3 152.21(4) 8 . ?
Cu1 Cu4 Cu3 152.21(4) 29 . ?
S3 Cu4 Cu3 150.87(8) 25 32 ?
S3 Cu4 Cu3 54.63(3) 8 32 ?
Te2 Cu4 Cu3 68.70(4) 7 32 ?
Cu2 Cu4 Cu3 111.40(4) . 32 ?
Cu1 Cu4 Cu3 61.98(5) 8 32 ?
Cu1 Cu4 Cu3 111.48(7) 29 32 ?
Cu3 Cu4 Cu3 96.17(5) . 32 ?
S3 Cu4 Cu3 54.63(3) 25 33_545 ?
S3 Cu4 Cu3 150.87(8) 8 33_545 ?
Te2 Cu4 Cu3 68.70(4) 7 33_545 ?
Cu2 Cu4 Cu3 111.40(4) . 33_545 ?
Cu1 Cu4 Cu3 111.48(7) 8 33_545 ?
Cu1 Cu4 Cu3 61.98(5) 29 33_545 ?
Cu3 Cu4 Cu3 96.17(5) . 33_545 ?
Cu3 Cu4 Cu3 136.52(9) 32 33_545 ?
S3 Cu4 Te1 94.12(7) 25 7_455 ?
S3 Cu4 Te1 94.12(7) 8 7_455 ?
Te2 Cu4 Te1 122.42(7) 7 7_455 ?
Cu2 Cu4 Te1 56.13(7) . 7_455 ?
Cu1 Cu4 Te1 57.30(6) 8 7_455 ?
Cu1 Cu4 Te1 57.30(6) 29 7_455 ?
Cu3 Cu4 Te1 119.39(7) . 7_455 ?
Cu3 Cu4 Te1 104.84(5) 32 7_455 ?
Cu3 Cu4 Te1 104.84(5) 33_545 7_455 ?
Cu6 Cu5 Cu1B 106.2(3) 31 . ?
Cu6 Cu5 Cu1B 106.2(3) 31 3 ?
Cu1B Cu5 Cu1B 112.6(3) . 3 ?
Cu6 Cu5 Cu1B 106.2(3) 31 23 ?
Cu1B Cu5 Cu1B 145.6(6) . 23 ?
Cu1B Cu5 Cu1B 46.1(6) 3 23 ?
Cu6 Cu5 Cu1B 106.2(3) 31 24 ?
Cu1B Cu5 Cu1B 68.6(6) . 24 ?
Cu1B Cu5 Cu1B 145.6(6) 3 24 ?
Cu1B Cu5 Cu1B 112.6(3) 23 24 ?
Cu6 Cu5 Cu1B 106.2(3) 31 22 ?
Cu1B Cu5 Cu1B 46.1(6) . 22 ?
Cu1B Cu5 Cu1B 68.6(6) 3 22 ?
Cu1B Cu5 Cu1B 112.6(3) 23 22 ?
Cu1B Cu5 Cu1B 112.6(3) 24 22 ?
Cu6 Cu5 Cu1B 106.2(3) 31 2 ?
Cu1B Cu5 Cu1B 112.6(3) . 2 ?
Cu1B Cu5 Cu1B 112.6(3) 3 2 ?
Cu1B Cu5 Cu1B 68.6(6) 23 2 ?
Cu1B Cu5 Cu1B 46.1(6) 24 2 ?
Cu1B Cu5 Cu1B 145.6(6) 22 2 ?
Cu6 Cu5 Te2 180.0 31 . ?
Cu1B Cu5 Te2 73.8(3) . . ?
Cu1B Cu5 Te2 73.8(3) 3 . ?
Cu1B Cu5 Te2 73.8(3) 23 . ?
Cu1B Cu5 Te2 73.8(3) 24 . ?
Cu1B Cu5 Te2 73.8(3) 22 . ?
Cu1B Cu5 Te2 73.8(3) 2 . ?
Cu6 Cu5 Te1 56.50(9) 31 27_445 ?
Cu1B Cu5 Te1 60.3(3) . 27_445 ?
Cu1B Cu5 Te1 152.3(3) 3 27_445 ?
Cu1B Cu5 Te1 152.3(3) 23 27_445 ?
Cu1B Cu5 Te1 60.3(3) 24 27_445 ?
Cu1B Cu5 Te1 94.1(3) 22 27_445 ?
Cu1B Cu5 Te1 94.1(3) 2 27_445 ?
Te2 Cu5 Te1 123.50(9) . 27_445 ?
Cu6 Cu5 Te1 56.50(9) 31 25 ?
Cu1B Cu5 Te1 152.3(3) . 25 ?
Cu1B Cu5 Te1 94.1(3) 3 25 ?
Cu1B Cu5 Te1 60.3(3) 23 25 ?
Cu1B Cu5 Te1 94.1(3) 24 25 ?
Cu1B Cu5 Te1 152.3(3) 22 25 ?
Cu1B Cu5 Te1 60.3(3) 2 25 ?
Te2 Cu5 Te1 123.50(9) . 25 ?
Te1 Cu5 Te1 92.47(13) 27_445 25 ?
Cu6 Cu5 Te1 56.50(9) 31 26_455 ?
Cu1B Cu5 Te1 94.1(3) . 26_455 ?
Cu1B Cu5 Te1 60.3(3) 3 26_455 ?
Cu1B Cu5 Te1 94.1(3) 23 26_455 ?
Cu1B Cu5 Te1 152.3(3) 24 26_455 ?
Cu1B Cu5 Te1 60.3(3) 22 26_455 ?
Cu1B Cu5 Te1 152.3(3) 2 26_455 ?
Te2 Cu5 Te1 123.50(9) . 26_455 ?
Te1 Cu5 Te1 92.47(13) 27_445 26_455 ?
Te1 Cu5 Te1 92.47(13) 25 26_455 ?
Cu6 Cu5 Cu1 108.91(10) 31 . ?
Cu1B Cu5 Cu1 8.9(3) . . ?
Cu1B Cu5 Cu1 118.7(3) 3 . ?
Cu1B Cu5 Cu1 144.8(4) 23 . ?
Cu1B Cu5 Cu1 59.8(3) 24 . ?
Cu1B Cu5 Cu1 54.2(3) 22 . ?
Cu1B Cu5 Cu1 103.7(3) 2 . ?
Te2 Cu5 Cu1 71.09(10) . . ?
Te1 Cu5 Cu1 58.42(4) 27_445 . ?
Te1 Cu5 Cu1 147.24(9) 25 . ?
Te1 Cu5 Cu1 102.66(4) 26_455 . ?
Cu5 Cu6 Te1 83.0(4) 31 7_455 ?
Cu5 Cu6 Te1 83.0(4) 31 8 ?
Te1 Cu6 Te1 118.56(17) 7_455 8 ?
Cu5 Cu6 Te1 83.0(4) 31 9_565 ?
Te1 Cu6 Te1 118.56(17) 7_455 9_565 ?
Te1 Cu6 Te1 118.55(17) 8 9_565 ?
Cu5 Cu6 Cu1B 37.7(3) 31 16 ?
Te1 Cu6 Cu1B 117.3(6) 7_455 16 ?
Te1 Cu6 Cu1B 54.0(3) 8 16 ?
Te1 Cu6 Cu1B 80.9(4) 9_565 16 ?
Cu5 Cu6 Cu1B 37.7(3) 31 31 ?
Te1 Cu6 Cu1B 117.3(6) 7_455 31 ?
Te1 Cu6 Cu1B 80.9(4) 8 31 ?
Te1 Cu6 Cu1B 54.0(3) 9_565 31 ?
Cu1B Cu6 Cu1B 28.9(5) 16 31 ?
Cu5 Cu6 Cu1B 37.7(3) 31 33 ?
Te1 Cu6 Cu1B 80.9(4) 7_455 33 ?
Te1 Cu6 Cu1B 54.0(3) 8 33 ?
Te1 Cu6 Cu1B 117.3(6) 9_565 33 ?
Cu1B Cu6 Cu1B 42.1(4) 16 33 ?
Cu1B Cu6 Cu1B 64.0(5) 31 33 ?
Cu5 Cu6 Cu1B 37.7(3) 31 18 ?
Te1 Cu6 Cu1B 80.9(4) 7_455 18 ?
Te1 Cu6 Cu1B 117.3(6) 8 18 ?
Te1 Cu6 Cu1B 54.0(3) 9_565 18 ?
Cu1B Cu6 Cu1B 64.0(5) 16 18 ?
Cu1B Cu6 Cu1B 42.1(4) 31 18 ?
Cu1B Cu6 Cu1B 75.0(6) 33 18 ?
Cu5 Cu6 Cu1B 37.7(3) 31 17 ?
Te1 Cu6 Cu1B 54.0(3) 7_455 17 ?
Te1 Cu6 Cu1B 80.9(4) 8 17 ?
Te1 Cu6 Cu1B 117.3(6) 9_565 17 ?
Cu1B Cu6 Cu1B 64.0(5) 16 17 ?
Cu1B Cu6 Cu1B 75.0(6) 31 17 ?
Cu1B Cu6 Cu1B 28.9(4) 33 17 ?
Cu1B Cu6 Cu1B 64.0(5) 18 17 ?
Cu5 Cu6 Cu1B 37.7(3) 31 32 ?
Te1 Cu6 Cu1B 54.0(3) 7_455 32 ?
Te1 Cu6 Cu1B 117.3(6) 8 32 ?
Te1 Cu6 Cu1B 80.9(4) 9_565 32 ?
Cu1B Cu6 Cu1B 75.0(6) 16 32 ?
Cu1B Cu6 Cu1B 64.0(5) 31 32 ?
Cu1B Cu6 Cu1B 64.0(5) 33 32 ?
Cu1B Cu6 Cu1B 28.9(4) 18 32 ?
Cu1B Cu6 Cu1B 42.1(4) 17 32 ?
Cu5 Cu6 Cu2 140.4(2) 31 . ?
Te1 Cu6 Cu2 57.4(2) 7_455 . ?
Te1 Cu6 Cu2 114.2(4) 8 . ?
Te1 Cu6 Cu2 114.2(4) 9_565 . ?
Cu1B Cu6 Cu2 164.9(2) 16 . ?
Cu1B Cu6 Cu2 164.9(2) 31 . ?
Cu1B Cu6 Cu2 124.69(19) 33 . ?
Cu1B Cu6 Cu2 124.69(19) 18 . ?
Cu1B Cu6 Cu2 107.1(2) 17 . ?
Cu1B Cu6 Cu2 107.1(2) 32 . ?
Cu5 Cu6 Cu2 140.4(2) 31 3_565 ?
Te1 Cu6 Cu2 114.2(4) 7_455 3_565 ?
Te1 Cu6 Cu2 114.2(4) 8 3_565 ?
Te1 Cu6 Cu2 57.4(2) 9_565 3_565 ?
Cu1B Cu6 Cu2 124.69(19) 16 3_565 ?
Cu1B Cu6 Cu2 107.1(2) 31 3_565 ?
Cu1B Cu6 Cu2 164.9(2) 33 3_565 ?
Cu1B Cu6 Cu2 107.1(2) 18 3_565 ?
Cu1B Cu6 Cu2 164.9(2) 17 3_565 ?
Cu1B Cu6 Cu2 124.69(19) 32 3_565 ?
Cu2 Cu6 Cu2 67.0(3) . 3_565 ?

_refine_diff_density_max         4.477
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.316


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ba3Cu1538S835Te265
_database_code_depnum_ccdc_archive 'CCDC 1871622'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba3 Cu15.38 S8.35 Te2.65'
_chemical_formula_sum            'Ba3 Cu15.38 S8.35 Te2.65'
_chemical_formula_weight         1994.36

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'




loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   11.8985(15)
_cell_length_b                   11.8985(15)
_cell_length_c                   27.449(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3365.5(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    832
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.904
_exptl_crystal_F_000             5311
_exptl_absorpt_coefficient_mu    23.529
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS



_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_standards_number         3
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6505
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1246
_reflns_number_gt                1016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker kappa APEX II'
_computing_cell_refinement       "SMART, 'Bruker APEX II"
_computing_data_reduction        "SAINT, 'Bruker APEX II"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+300.3543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1246
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ba1 Ba 0.47179(3) 0.52821(3) 0.08657(2) 0.01648(19) Uani 1 2 d S T P . .
Cu1 Cu 0.2332(2) 0.01376(16) 0.13520(6) 0.0414(7) Uani 0.816(7) 1 d . . . . .
Cu1B Cu 0.1364(13) -0.0176(9) 0.1501(4) 0.041(4) Uani 0.135(6) 1 d . . . . .
Cu2 Cu 0.42334(11) 0.57666(11) 0.35214(9) 0.0602(10) Uani 0.968(9) 2 d S T . .
.
Cu3 Cu 0.52382(8) 0.47618(8) 0.28217(5) 0.0248(5) Uani 0.991(8) 2 d S T . . .
Cu4 Cu 0.54642(9) 0.45358(9) 0.37990(7) 0.0348(7) Uani 0.970(8) 2 d S T . . .
Cu5 Cu 0.000000 0.000000 0.1689(2) 0.045(2) Uani 0.653(15) 6 d S T . . .
Cu6 Cu 0.333333 0.666667 0.4336(6) 0.035(5) Uani 0.230(14) 6 d S T . . .
S1 S 0.77526(5) 0.22474(5) 0.11052(4) 0.0129(3) Uani 0.451(6) 2 d S T P . .
S3 S 0.3200(2) 0.000000 0.000000 0.0144(5) Uani 1 2 d S T P . .
S4 S 0.000000 0.000000 0.35954(19) 0.0172(9) Uani 1 6 d S T P . .
S5 S 0.47821(14) 0.52179(14) 0.20551(10) 0.0180(5) Uani 1 2 d S T P . .
Te1 Te 0.77526(5) 0.22474(5) 0.11052(4) 0.0129(3) Uani 0.549(6) 2 d S T P . .
Te2 Te 0.000000 0.000000 0.07652(5) 0.0170(3) Uani 1 6 d S T P . .





_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S5 3.1337(19) 27 ?
Ba1 S5 3.1337(19) 26_455 ?
Ba1 S3 3.2514(18) 21 ?
Ba1 S3 3.2514(18) 3_665 ?
Ba1 S5 3.267(3) . ?
Ba1 S4 3.300(3) 13_554 ?
Ba1 Te1 3.5471(7) 2_655 ?
Ba1 Te1 3.5471(7) 3_665 ?
Ba1 Cu1 3.593(2) 3_665 ?
Ba1 Cu1 3.593(2) 24 ?
Ba1 Cu3 3.6463(13) 26_455 ?
Ba1 Cu3 3.6463(13) 27 ?
Te1 Cu6 2.255(2) 13_544 ?
Te1 Cu1B 2.390(9) 11 ?
Te1 Cu1B 2.390(9) 26 ?
Te1 Cu2 2.547(3) 13_544 ?
Te1 Cu1 2.631(2) 2_655 ?
Te1 Cu1 2.631(2) 23_655 ?
Te1 Cu5 2.683(3) 25 ?
Te1 Cu1 2.703(2) 11 ?
Te1 Cu1 2.703(2) 26 ?
Te1 Cu4 2.778(2) 13_544 ?
Te2 Cu5 2.536(6) . ?
Te2 Cu4 2.6110(19) 13_444 ?
Te2 Cu4 2.6111(19) 14_544 ?
Te2 Cu4 2.6111(19) 15_554 ?
Te2 Cu1B 2.665(10) . ?
Te2 Cu1B 2.665(11) 24 ?
Te2 Cu1B 2.665(10) 2 ?
Te2 Cu1B 2.665(10) 23 ?
Te2 Cu1B 2.665(10) 22 ?
Te2 Cu1B 2.665(10) 3 ?
Te2 Cu3 3.0250(18) 25 ?
Te2 Cu3 3.0251(18) 27_445 ?
S3 Cu3 2.3921(17) 15_554 ?
S3 Cu3 2.3921(17) 25 ?
S3 Cu4 2.435(2) 15_554 ?
S3 Cu4 2.435(2) 25 ?
S3 Cu2 2.6152(18) 15_554 ?
S3 Cu2 2.6152(18) 25 ?
S4 Cu2 2.229(4) 31 ?
S4 Cu2 2.229(4) 32_445 ?
S4 Cu2 2.229(4) 33_545 ?
S5 Cu1 2.198(3) 25 ?
S5 Cu1 2.198(3) 10 ?
S5 Cu3 2.305(3) . ?
S5 Cu1B 2.480(11) 25 ?
S5 Cu1B 2.480(11) 10 ?
Cu1 Cu1B 1.097(14) . ?
Cu1 Cu1B 2.315(11) 22 ?
Cu1 Cu1 2.447(3) 24 ?
Cu1 Cu1B 2.489(10) 24 ?
Cu1 Cu1 2.692(4) 12 ?
Cu1 Cu4 2.724(2) 15_554 ?
Cu1 Cu3 2.819(2) 25 ?
Cu1 Cu5 2.851(3) . ?
Cu1 Cu1 2.938(4) 22 ?
Cu1B Cu1B 1.41(2) 22 ?
Cu1B Cu5 1.812(14) . ?
Cu1B Cu1B 2.041(19) 24 ?
Cu1B Cu6 2.862(17) 31 ?
Cu1B Cu1B 3.01(2) 3 ?
Cu1B Cu1B 3.01(2) 2 ?
Cu2 Cu4 2.648(3) . ?
Cu2 Cu3 2.824(3) . ?
Cu2 Cu6 2.906(12) . ?
Cu3 Cu4 2.723(2) . ?
Cu3 Cu4 2.7438(13) 32 ?
Cu3 Cu4 2.7438(13) 33_545 ?
Cu5 Cu6 1.759(16) 31 ?

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
S5 Ba1 S5 111.21(10) 27 26_455 ?
S5 Ba1 S3 152.29(5) 27 21 ?
S5 Ba1 S3 78.36(6) 26_455 21 ?
S5 Ba1 S3 78.36(6) 27 3_665 ?
S5 Ba1 S3 152.29(5) 26_455 3_665 ?
S3 Ba1 S3 82.40(7) 21 3_665 ?
S5 Ba1 S5 69.91(6) 27 . ?
S5 Ba1 S5 69.91(6) 26_455 . ?
S3 Ba1 S5 136.30(4) 21 . ?
S3 Ba1 S5 136.30(4) 3_665 . ?
S5 Ba1 S4 78.81(6) 27 13_554 ?
S5 Ba1 S4 78.81(6) 26_455 13_554 ?
S3 Ba1 S4 77.74(6) 21 13_554 ?
S3 Ba1 S4 77.74(6) 3_665 13_554 ?
S5 Ba1 S4 122.46(10) . 13_554 ?
S5 Ba1 Te1 80.61(5) 27 2_655 ?
S5 Ba1 Te1 137.60(5) 26_455 2_655 ?
S3 Ba1 Te1 110.45(3) 21 2_655 ?
S3 Ba1 Te1 68.25(2) 3_665 2_655 ?
S5 Ba1 Te1 77.39(5) . 2_655 ?
S4 Ba1 Te1 143.07(4) 13_554 2_655 ?
S5 Ba1 Te1 137.60(5) 27 3_665 ?
S5 Ba1 Te1 80.61(5) 26_455 3_665 ?
S3 Ba1 Te1 68.25(2) 21 3_665 ?
S3 Ba1 Te1 110.45(3) 3_665 3_665 ?
S5 Ba1 Te1 77.39(5) . 3_665 ?
S4 Ba1 Te1 143.07(4) 13_554 3_665 ?
Te1 Ba1 Te1 66.24(3) 2_655 3_665 ?
S5 Ba1 Cu1 37.37(5) 27 3_665 ?
S5 Ba1 Cu1 134.51(6) 26_455 3_665 ?
S3 Ba1 Cu1 146.36(4) 21 3_665 ?
S3 Ba1 Cu1 68.81(4) 3_665 3_665 ?
S5 Ba1 Cu1 67.71(3) . 3_665 ?
S4 Ba1 Cu1 111.14(4) 13_554 3_665 ?
Te1 Ba1 Cu1 43.24(3) 2_655 3_665 ?
Te1 Ba1 Cu1 105.19(4) 3_665 3_665 ?
S5 Ba1 Cu1 134.51(6) 27 24 ?
S5 Ba1 Cu1 37.37(5) 26_455 24 ?
S3 Ba1 Cu1 68.81(4) 21 24 ?
S3 Ba1 Cu1 146.36(4) 3_665 24 ?
S5 Ba1 Cu1 67.71(3) . 24 ?
S4 Ba1 Cu1 111.14(4) 13_554 24 ?
Te1 Ba1 Cu1 105.19(4) 2_655 24 ?
Te1 Ba1 Cu1 43.24(3) 3_665 24 ?
Cu1 Ba1 Cu1 130.01(6) 3_665 24 ?
S5 Ba1 Cu3 139.43(5) 27 26_455 ?
S5 Ba1 Cu3 38.82(5) 26_455 26_455 ?
S3 Ba1 Cu3 40.07(4) 21 26_455 ?
S3 Ba1 Cu3 117.58(4) 3_665 26_455 ?
S5 Ba1 Cu3 106.03(3) . 26_455 ?
S4 Ba1 Cu3 69.82(3) 13_554 26_455 ?
Te1 Ba1 Cu3 139.32(3) 2_655 26_455 ?
Te1 Ba1 Cu3 74.90(3) 3_665 26_455 ?
Cu1 Ba1 Cu3 173.33(4) 3_665 26_455 ?
Cu1 Ba1 Cu3 45.82(4) 24 26_455 ?
S5 Ba1 Cu3 38.82(5) 27 27 ?
S5 Ba1 Cu3 139.43(5) 26_455 27 ?
S3 Ba1 Cu3 117.58(4) 21 27 ?
S3 Ba1 Cu3 40.07(4) 3_665 27 ?
S5 Ba1 Cu3 106.03(3) . 27 ?
S4 Ba1 Cu3 69.82(3) 13_554 27 ?
Te1 Ba1 Cu3 74.90(3) 2_655 27 ?
Te1 Ba1 Cu3 139.32(3) 3_665 27 ?
Cu1 Ba1 Cu3 45.82(4) 3_665 27 ?
Cu1 Ba1 Cu3 173.33(4) 24 27 ?
Cu3 Ba1 Cu3 137.62(5) 26_455 27 ?
Cu6 Te1 Cu1B 76.0(5) 13_544 11 ?
Cu6 Te1 Cu1B 76.0(5) 13_544 26 ?
Cu1B Te1 Cu1B 50.5(5) 11 26 ?
Cu6 Te1 Cu2 74.2(4) 13_544 13_544 ?
Cu1B Te1 Cu2 140.6(3) 11 13_544 ?
Cu1B Te1 Cu2 140.6(3) 26 13_544 ?
Cu6 Te1 Cu1 150.75(13) 13_544 2_655 ?
Cu1B Te1 Cu1 83.2(3) 11 2_655 ?
Cu1B Te1 Cu1 106.2(3) 26 2_655 ?
Cu2 Te1 Cu1 112.46(7) 13_544 2_655 ?
Cu6 Te1 Cu1 150.75(13) 13_544 23_655 ?
Cu1B Te1 Cu1 106.2(3) 11 23_655 ?
Cu1B Te1 Cu1 83.2(3) 26 23_655 ?
Cu2 Te1 Cu1 112.46(7) 13_544 23_655 ?
Cu1 Te1 Cu1 55.41(8) 2_655 23_655 ?
Cu6 Te1 Cu5 40.6(4) 13_544 25 ?
Cu1B Te1 Cu5 41.3(3) 11 25 ?
Cu1B Te1 Cu5 41.3(3) 26 25 ?
Cu2 Te1 Cu5 114.81(12) 13_544 25 ?
Cu1 Te1 Cu5 124.38(9) 2_655 25 ?
Cu1 Te1 Cu5 124.38(9) 23_655 25 ?
Cu6 Te1 Cu1 99.8(3) 13_544 11 ?
Cu1B Te1 Cu1 23.9(3) 11 11 ?
Cu1B Te1 Cu1 58.1(2) 26 11 ?
Cu2 Te1 Cu1 152.71(4) 13_544 11 ?
Cu1 Te1 Cu1 60.59(8) 2_655 11 ?
Cu1 Te1 Cu1 85.97(6) 23_655 11 ?
Cu5 Te1 Cu1 63.91(10) 25 11 ?
Cu6 Te1 Cu1 99.8(3) 13_544 26 ?
Cu1B Te1 Cu1 58.1(2) 11 26 ?
Cu1B Te1 Cu1 23.9(3) 26 26 ?
Cu2 Te1 Cu1 152.71(4) 13_544 26 ?
Cu1 Te1 Cu1 85.97(6) 2_655 26 ?
Cu1 Te1 Cu1 60.59(8) 23_655 26 ?
Cu5 Te1 Cu1 63.91(10) 25 26 ?
Cu1 Te1 Cu1 53.82(7) 11 26 ?
Cu6 Te1 Cu4 133.7(4) 13_544 13_544 ?
Cu1B Te1 Cu4 142.9(3) 11 13_544 ?
Cu1B Te1 Cu4 142.9(3) 26 13_544 ?
Cu2 Te1 Cu4 59.47(7) 13_544 13_544 ?
Cu1 Te1 Cu4 60.40(6) 2_655 13_544 ?
Cu1 Te1 Cu4 60.40(6) 23_655 13_544 ?
Cu5 Te1 Cu4 174.28(11) 25 13_544 ?
Cu1 Te1 Cu4 120.99(6) 11 13_544 ?
Cu1 Te1 Cu4 120.99(6) 26 13_544 ?
Cu6 Te1 Ba1 84.99(7) 13_544 2_655 ?
Cu1B Te1 Ba1 123.4(3) 11 2_655 ?
Cu1B Te1 Ba1 73.4(2) 26 2_655 ?
Cu2 Te1 Ba1 78.876(19) 13_544 2_655 ?
Cu1 Te1 Ba1 123.96(5) 2_655 2_655 ?
Cu1 Te1 Ba1 69.31(4) 23_655 2_655 ?
Cu5 Te1 Ba1 92.76(3) 25 2_655 ?
Cu1 Te1 Ba1 127.77(4) 11 2_655 ?
Cu1 Te1 Ba1 74.04(4) 26 2_655 ?
Cu4 Te1 Ba1 86.169(19) 13_544 2_655 ?
Cu6 Te1 Ba1 84.99(7) 13_544 3_665 ?
Cu1B Te1 Ba1 73.4(2) 11 3_665 ?
Cu1B Te1 Ba1 123.4(3) 26 3_665 ?
Cu2 Te1 Ba1 78.876(19) 13_544 3_665 ?
Cu1 Te1 Ba1 69.31(4) 2_655 3_665 ?
Cu1 Te1 Ba1 123.96(5) 23_655 3_665 ?
Cu5 Te1 Ba1 92.76(3) 25 3_665 ?
Cu1 Te1 Ba1 74.04(4) 11 3_665 ?
Cu1 Te1 Ba1 127.77(4) 26 3_665 ?
Cu4 Te1 Ba1 86.169(19) 13_544 3_665 ?
Ba1 Te1 Ba1 157.36(4) 2_655 3_665 ?
Cu5 Te2 Cu4 108.36(5) . 13_444 ?
Cu5 Te2 Cu4 108.36(5) . 14_544 ?
Cu4 Te2 Cu4 110.56(5) 13_444 14_544 ?
Cu5 Te2 Cu4 108.36(5) . 15_554 ?
Cu4 Te2 Cu4 110.56(5) 13_444 15_554 ?
Cu4 Te2 Cu4 110.56(5) 14_544 15_554 ?
Cu5 Te2 Cu1B 40.7(3) . . ?
Cu4 Te2 Cu1B 143.5(2) 13_444 . ?
Cu4 Te2 Cu1B 100.0(2) 14_544 . ?
Cu4 Te2 Cu1B 74.8(3) 15_554 . ?
Cu5 Te2 Cu1B 40.7(3) . 24 ?
Cu4 Te2 Cu1B 100.0(2) 13_444 24 ?
Cu4 Te2 Cu1B 143.5(2) 14_544 24 ?
Cu4 Te2 Cu1B 74.8(3) 15_554 24 ?
Cu1B Te2 Cu1B 45.0(4) . 24 ?
Cu5 Te2 Cu1B 40.7(3) . 2 ?
Cu4 Te2 Cu1B 74.8(3) 13_444 2 ?
Cu4 Te2 Cu1B 143.5(2) 14_544 2 ?
Cu4 Te2 Cu1B 100.0(2) 15_554 2 ?
Cu1B Te2 Cu1B 68.7(4) . 2 ?
Cu1B Te2 Cu1B 30.8(5) 24 2 ?
Cu5 Te2 Cu1B 40.7(3) . 23 ?
Cu4 Te2 Cu1B 74.8(3) 13_444 23 ?
Cu4 Te2 Cu1B 100.0(2) 14_544 23 ?
Cu4 Te2 Cu1B 143.5(2) 15_554 23 ?
Cu1B Te2 Cu1B 80.8(6) . 23 ?
Cu1B Te2 Cu1B 68.7(4) 24 23 ?
Cu1B Te2 Cu1B 45.0(4) 2 23 ?
Cu5 Te2 Cu1B 40.7(3) . 22 ?
Cu4 Te2 Cu1B 143.5(2) 13_444 22 ?
Cu4 Te2 Cu1B 74.8(3) 14_544 22 ?
Cu4 Te2 Cu1B 100.0(2) 15_554 22 ?
Cu1B Te2 Cu1B 30.8(5) . 22 ?
Cu1B Te2 Cu1B 68.7(4) 24 22 ?
Cu1B Te2 Cu1B 80.8(6) 2 22 ?
Cu1B Te2 Cu1B 68.7(4) 23 22 ?
Cu5 Te2 Cu1B 40.7(3) . 3 ?
Cu4 Te2 Cu1B 100.0(2) 13_444 3 ?
Cu4 Te2 Cu1B 74.8(3) 14_544 3 ?
Cu4 Te2 Cu1B 143.5(2) 15_554 3 ?
Cu1B Te2 Cu1B 68.7(4) . 3 ?
Cu1B Te2 Cu1B 80.8(6) 24 3 ?
Cu1B Te2 Cu1B 68.7(4) 2 3 ?
Cu1B Te2 Cu1B 30.8(5) 23 3 ?
Cu1B Te2 Cu1B 45.0(4) 22 3 ?
Cu5 Te2 Cu3 103.30(4) . 25 ?
Cu4 Te2 Cu3 148.34(7) 13_444 25 ?
Cu4 Te2 Cu3 57.704(11) 14_544 25 ?
Cu4 Te2 Cu3 57.704(11) 15_554 25 ?
Cu1B Te2 Cu3 66.1(2) . 25 ?
Cu1B Te2 Cu3 103.9(2) 24 25 ?
Cu1B Te2 Cu3 133.5(3) 2 25 ?
Cu1B Te2 Cu3 133.5(3) 23 25 ?
Cu1B Te2 Cu3 66.1(2) 22 25 ?
Cu1B Te2 Cu3 103.9(2) 3 25 ?
Cu5 Te2 Cu3 103.30(4) . 27_445 ?
Cu4 Te2 Cu3 57.704(11) 13_444 27_445 ?
Cu4 Te2 Cu3 57.707(11) 14_544 27_445 ?
Cu4 Te2 Cu3 148.34(7) 15_554 27_445 ?
Cu1B Te2 Cu3 133.5(3) . 27_445 ?
Cu1B Te2 Cu3 133.5(3) 24 27_445 ?
Cu1B Te2 Cu3 103.9(2) 2 27_445 ?
Cu1B Te2 Cu3 66.1(2) 23 27_445 ?
Cu1B Te2 Cu3 103.9(2) 22 27_445 ?
Cu1B Te2 Cu3 66.1(2) 3 27_445 ?
Cu3 Te2 Cu3 114.87(3) 25 27_445 ?
Cu3 S3 Cu3 116.54(13) 15_554 25 ?
Cu3 S3 Cu4 68.67(7) 15_554 15_554 ?
Cu3 S3 Cu4 69.27(7) 25 15_554 ?
Cu3 S3 Cu4 69.27(7) 15_554 25 ?
Cu3 S3 Cu4 68.67(7) 25 25 ?
Cu4 S3 Cu4 93.96(13) 15_554 25 ?
Cu3 S3 Cu2 68.50(6) 15_554 15_554 ?
Cu3 S3 Cu2 125.57(7) 25 15_554 ?
Cu4 S3 Cu2 63.14(6) 15_554 15_554 ?
Cu4 S3 Cu2 136.98(9) 25 15_554 ?
Cu3 S3 Cu2 125.57(7) 15_554 25 ?
Cu3 S3 Cu2 68.50(6) 25 25 ?
Cu4 S3 Cu2 136.98(9) 15_554 25 ?
Cu4 S3 Cu2 63.14(6) 25 25 ?
Cu2 S3 Cu2 156.38(13) 15_554 25 ?
Cu3 S3 Ba1 152.32(5) 15_554 2_655 ?
Cu3 S3 Ba1 78.89(4) 25 2_655 ?
Cu4 S3 Ba1 99.02(5) 15_554 2_655 ?
Cu4 S3 Ba1 137.91(3) 25 2_655 ?
Cu2 S3 Ba1 83.82(7) 15_554 2_655 ?
Cu2 S3 Ba1 80.68(6) 25 2_655 ?
Cu3 S3 Ba1 78.89(4) 15_554 20 ?
Cu3 S3 Ba1 152.32(5) 25 20 ?
Cu4 S3 Ba1 137.91(3) 15_554 20 ?
Cu4 S3 Ba1 99.02(5) 25 20 ?
Cu2 S3 Ba1 80.68(6) 15_554 20 ?
Cu2 S3 Ba1 83.82(7) 25 20 ?
Ba1 S3 Ba1 97.60(7) 2_655 20 ?
Cu2 S4 Cu2 92.24(18) 31 32_445 ?
Cu2 S4 Cu2 92.24(18) 31 33_545 ?
Cu2 S4 Cu2 92.24(18) 32_445 33_545 ?
Cu2 S4 Ba1 176.5(2) 31 7_445 ?
Cu2 S4 Ba1 85.32(5) 32_445 7_445 ?
Cu2 S4 Ba1 85.32(5) 33_545 7_445 ?
Cu2 S4 Ba1 85.33(5) 31 8 ?
Cu2 S4 Ba1 176.5(2) 32_445 8 ?
Cu2 S4 Ba1 85.33(5) 33_545 8 ?
Ba1 S4 Ba1 96.99(10) 7_445 8 ?
Cu2 S4 Ba1 85.33(5) 31 9_455 ?
Cu2 S4 Ba1 85.33(5) 32_445 9_455 ?
Cu2 S4 Ba1 176.5(2) 33_545 9_455 ?
Ba1 S4 Ba1 96.99(10) 7_445 9_455 ?
Ba1 S4 Ba1 96.99(10) 8 9_455 ?
Cu1 S5 Cu1 83.86(15) 25 10 ?
Cu1 S5 Cu3 77.46(10) 25 . ?
Cu1 S5 Cu3 77.46(10) 10 . ?
Cu1 S5 Cu1B 26.2(3) 25 25 ?
Cu1 S5 Cu1B 58.9(3) 10 25 ?
Cu3 S5 Cu1B 81.2(2) . 25 ?
Cu1 S5 Cu1B 58.9(3) 25 10 ?
Cu1 S5 Cu1B 26.2(3) 10 10 ?
Cu3 S5 Cu1B 81.2(2) . 10 ?
Cu1B S5 Cu1B 33.1(6) 25 10 ?
Cu1 S5 Ba1 158.05(12) 25 27 ?
Cu1 S5 Ba1 82.74(6) 10 27 ?
Cu3 S5 Ba1 82.70(7) . 27 ?
Cu1B S5 Ba1 140.8(3) 25 27 ?
Cu1B S5 Ba1 109.0(3) 10 27 ?
Cu1 S5 Ba1 82.74(6) 25 26_455 ?
Cu1 S5 Ba1 158.05(12) 10 26_455 ?
Cu3 S5 Ba1 82.70(7) . 26_455 ?
Cu1B S5 Ba1 109.0(3) 25 26_455 ?
Cu1B S5 Ba1 140.8(3) 10 26_455 ?
Ba1 S5 Ba1 104.11(9) 27 26_455 ?
Cu1 S5 Ba1 86.44(9) 25 . ?
Cu1 S5 Ba1 86.44(9) 10 . ?
Cu3 S5 Ba1 158.25(13) . . ?
Cu1B S5 Ba1 77.9(2) 25 . ?
Cu1B S5 Ba1 77.9(2) 10 . ?
Ba1 S5 Ba1 109.93(6) 27 . ?
Ba1 S5 Ba1 109.93(6) 26_455 . ?
Cu1B Cu1 S5 91.4(5) . 25 ?
Cu1B Cu1 Cu1B 26.1(5) . 22 ?
S5 Cu1 Cu1B 66.6(4) 25 22 ?
Cu1B Cu1 Cu1 79.3(5) . 24 ?
S5 Cu1 Cu1 166.77(8) 25 24 ?
Cu1B Cu1 Cu1 102.6(3) 22 24 ?
Cu1B Cu1 Cu1B 53.7(6) . 24 ?
S5 Cu1 Cu1B 144.0(3) 25 24 ?
Cu1B Cu1 Cu1B 77.4(6) 22 24 ?
Cu1 Cu1 Cu1B 25.7(3) 24 24 ?
Cu1B Cu1 Te1 141.3(5) . 3_665 ?
S5 Cu1 Te1 127.33(10) 25 3_665 ?
Cu1B Cu1 Te1 163.7(3) 22 3_665 ?
Cu1 Cu1 Te1 62.29(4) 24 3_665 ?
Cu1B Cu1 Te1 87.9(3) 24 3_665 ?
Cu1B Cu1 Cu1 117.2(5) . 12 ?
S5 Cu1 Cu1 102.70(8) 25 12 ?
Cu1B Cu1 Cu1 128.5(3) 22 12 ?
Cu1 Cu1 Cu1 90.0 24 12 ?
Cu1B Cu1 Cu1 101.6(3) 24 12 ?
Te1 Cu1 Cu1 61.03(8) 3_665 12 ?
Cu1B Cu1 Te1 61.9(5) . 27_445 ?
S5 Cu1 Te1 120.64(10) 25 27_445 ?
Cu1B Cu1 Te1 83.3(3) 22 27_445 ?
Cu1 Cu1 Te1 63.09(3) 24 27_445 ?
Cu1B Cu1 Te1 54.6(2) 24 27_445 ?
Te1 Cu1 Te1 94.02(6) 3_665 27_445 ?
Cu1 Cu1 Te1 58.38(6) 12 27_445 ?
Cu1B Cu1 Cu4 106.0(5) . 15_554 ?
S5 Cu1 Cu4 111.15(10) 25 15_554 ?
Cu1B Cu1 Cu4 106.4(3) 22 15_554 ?
Cu1 Cu1 Cu4 63.32(4) 24 15_554 ?
Cu1B Cu1 Cu4 75.7(2) 24 15_554 ?
Te1 Cu1 Cu4 62.47(6) 3_665 15_554 ?
Cu1 Cu1 Cu4 123.49(11) 12 15_554 ?
Te1 Cu1 Cu4 126.37(6) 27_445 15_554 ?
Cu1B Cu1 Cu3 95.3(5) . 25 ?
S5 Cu1 Cu3 52.95(8) 25 25 ?
Cu1B Cu1 Cu3 74.1(3) 22 25 ?
Cu1 Cu1 Cu3 118.06(5) 24 25 ?
Cu1B Cu1 Cu3 115.3(2) 24 25 ?
Te1 Cu1 Cu3 106.72(7) 3_665 25 ?
Cu1 Cu1 Cu3 141.11(10) 12 25 ?
Te1 Cu1 Cu3 157.05(10) 27_445 25 ?
Cu4 Cu1 Cu3 59.31(5) 15_554 25 ?
Cu1B Cu1 Cu5 14.8(5) . . ?
S5 Cu1 Cu5 105.73(9) 25 . ?
Cu1B Cu1 Cu5 39.4(3) 22 . ?
Cu1 Cu1 Cu5 64.58(4) 24 . ?
Cu1B Cu1 Cu5 38.9(3) 24 . ?
Te1 Cu1 Cu5 126.72(6) 3_665 . ?
Cu1 Cu1 Cu5 115.97(13) 12 . ?
Te1 Cu1 Cu5 57.69(10) 27_445 . ?
Cu4 Cu1 Cu5 96.93(12) 15_554 . ?
Cu3 Cu1 Cu5 100.92(11) 25 . ?
Cu1B Cu1 Cu1 46.0(5) . 22 ?
S5 Cu1 Cu1 48.07(8) 25 22 ?
Cu1B Cu1 Cu1 19.9(3) 22 22 ?
Cu1 Cu1 Cu1 120.0 24 22 ?
Cu1B Cu1 Cu1 96.0(3) 24 22 ?
Te1 Cu1 Cu1 165.03(4) 3_665 22 ?
Cu1 Cu1 Cu1 131.62(6) 12 22 ?
Te1 Cu1 Cu1 99.99(5) 27_445 22 ?
Cu4 Cu1 Cu1 104.39(6) 15_554 22 ?
Cu3 Cu1 Cu1 58.59(5) 25 22 ?
Cu5 Cu1 Cu1 58.98(4) . 22 ?
Cu1 Cu1B Cu1B 134.0(5) . 22 ?
Cu1 Cu1B Cu5 156.3(8) . . ?
Cu1B Cu1B Cu5 67.0(3) 22 . ?
Cu1 Cu1B Cu1B 100.7(5) . 24 ?
Cu1B Cu1B Cu1B 120.000(4) 22 24 ?
Cu5 Cu1B Cu1B 55.7(3) . 24 ?
Cu1 Cu1B Cu1 114.1(6) . 22 ?
Cu1B Cu1B Cu1 19.9(3) 22 22 ?
Cu5 Cu1B Cu1 86.5(5) . 22 ?
Cu1B Cu1B Cu1 136.2(3) 24 22 ?
Cu1 Cu1B Te1 94.3(6) . 27_445 ?
Cu1B Cu1B Te1 121.0(3) 22 27_445 ?
Cu5 Cu1B Te1 78.0(4) . 27_445 ?
Cu1B Cu1B Te1 64.7(2) 24 27_445 ?
Cu1 Cu1B Te1 133.5(5) 22 27_445 ?
Cu1 Cu1B S5 62.4(5) . 25 ?
Cu1B Cu1B S5 73.4(3) 22 25 ?
Cu5 Cu1B S5 140.4(6) . 25 ?
Cu1B Cu1B S5 160.8(3) 24 25 ?
Cu1 Cu1B S5 54.4(2) 22 25 ?
Te1 Cu1B S5 122.3(5) 27_445 25 ?
Cu1 Cu1B Cu1 75.0(5) . 24 ?
Cu1B Cu1B Cu1 142.9(3) 22 24 ?
Cu5 Cu1B Cu1 81.4(4) . 24 ?
Cu1B Cu1B Cu1 25.7(3) 24 24 ?
Cu1 Cu1B Cu1 152.8(5) 22 24 ?
Te1 Cu1B Cu1 67.2(2) 27_445 24 ?
S5 Cu1B Cu1 136.4(6) 25 24 ?
Cu1 Cu1B Te2 105.5(6) . . ?
Cu1B Cu1B Te2 74.6(2) 22 . ?
Cu5 Cu1B Te2 65.9(4) . . ?
Cu1B Cu1B Te2 67.49(19) 24 . ?
Cu1 Cu1B Te2 77.9(3) 22 . ?
Te1 Cu1B Te2 130.8(4) 27_445 . ?
S5 Cu1B Te2 106.8(3) 25 . ?
Cu1 Cu1B Te2 75.0(3) 24 . ?
Cu1 Cu1B Cu6 144.0(7) . 31 ?
Cu1B Cu1B Cu6 75.7(2) 22 31 ?
Cu5 Cu1B Cu6 36.1(3) . 31 ?
Cu1B Cu1B Cu6 69.1(2) 24 31 ?
Cu1 Cu1B Cu6 94.0(4) 22 31 ?
Te1 Cu1B Cu6 49.9(2) 27_445 31 ?
S5 Cu1B Cu6 129.7(4) 25 31 ?
Cu1 Cu1B Cu6 90.4(3) 24 31 ?
Te2 Cu1B Cu6 102.0(5) . 31 ?
Cu1 Cu1B Cu1B 157.4(5) . 3 ?
Cu1B Cu1B Cu1B 36.0(3) 22 3 ?
Cu5 Cu1B Cu1B 33.88(15) . 3 ?
Cu1B Cu1B Cu1B 84.0(3) 24 3 ?
Cu1 Cu1B Cu1B 53.9(5) 22 3 ?
Te1 Cu1B Cu1B 107.6(3) 27_445 3 ?
S5 Cu1B Cu1B 108.3(6) 25 3 ?
Cu1 Cu1B Cu1B 107.7(3) 24 3 ?
Te2 Cu1B Cu1B 55.6(2) . 3 ?
Cu6 Cu1B Cu1B 58.3(2) 31 3 ?
Cu1 Cu1B Cu1B 122.6(7) . 2 ?
Cu1B Cu1B Cu1B 96.0(3) 22 2 ?
Cu5 Cu1B Cu1B 33.88(15) . 2 ?
Cu1B Cu1B Cu1B 24.0(3) 24 2 ?
Cu1 Cu1B Cu1B 112.8(5) 22 2 ?
Te1 Cu1B Cu1B 75.6(3) 27_445 2 ?
S5 Cu1B Cu1B 162.0(4) 25 2 ?
Cu1 Cu1B Cu1B 48.7(3) 24 2 ?
Te2 Cu1B Cu1B 55.6(2) . 2 ?
Cu6 Cu1B Cu1B 58.3(2) 31 2 ?
Cu1B Cu1B Cu1B 60.000(1) 3 2 ?
S4 Cu2 Te1 132.32(16) 31 7_455 ?
S4 Cu2 S3 115.92(10) 31 25 ?
Te1 Cu2 S3 95.53(6) 7_455 25 ?
S4 Cu2 S3 115.92(10) 31 8 ?
Te1 Cu2 S3 95.53(6) 7_455 8 ?
S3 Cu2 S3 93.44(13) 25 8 ?
S4 Cu2 Cu4 163.06(17) 31 . ?
Te1 Cu2 Cu4 64.63(7) 7_455 . ?
S3 Cu2 Cu4 55.11(7) 25 . ?
S3 Cu2 Cu4 55.11(7) 8 . ?
S4 Cu2 Cu3 103.49(15) 31 . ?
Te1 Cu2 Cu3 124.20(9) 7_455 . ?
S3 Cu2 Cu3 52.01(6) 25 . ?
S3 Cu2 Cu3 52.01(6) 8 . ?
Cu4 Cu2 Cu3 59.57(8) . . ?
S4 Cu2 Cu6 84.0(2) 31 . ?
Te1 Cu2 Cu6 48.3(2) 7_455 . ?
S3 Cu2 Cu6 124.82(11) 25 . ?
S3 Cu2 Cu6 124.82(11) 8 . ?
Cu4 Cu2 Cu6 112.9(2) . . ?
Cu3 Cu2 Cu6 172.5(2) . . ?
S4 Cu2 Ba1 59.21(8) 31 26_455 ?
Te1 Cu2 Ba1 139.80(3) 7_455 26_455 ?
S3 Cu2 Ba1 56.94(5) 25 26_455 ?
S3 Cu2 Ba1 113.22(9) 8 26_455 ?
Cu4 Cu2 Ba1 108.94(7) . 26_455 ?
Cu3 Cu2 Ba1 64.42(5) . 26_455 ?
Cu6 Cu2 Ba1 120.68(14) . 26_455 ?
S4 Cu2 Ba1 59.21(8) 31 27 ?
Te1 Cu2 Ba1 139.80(3) 7_455 27 ?
S3 Cu2 Ba1 113.22(9) 25 27 ?
S3 Cu2 Ba1 56.94(5) 8 27 ?
Cu4 Cu2 Ba1 108.94(7) . 27 ?
Cu3 Cu2 Ba1 64.42(5) . 27 ?
Cu6 Cu2 Ba1 120.68(14) . 27 ?
Ba1 Cu2 Ba1 80.41(5) 26_455 27 ?
S4 Cu2 Ba1 107.07(6) 31 9_565 ?
Te1 Cu2 Ba1 61.85(3) 7_455 9_565 ?
S3 Cu2 Ba1 135.15(9) 25 9_565 ?
S3 Cu2 Ba1 54.98(4) 8 9_565 ?
Cu4 Cu2 Ba1 80.05(4) . 9_565 ?
Cu3 Cu2 Ba1 106.98(4) . 9_565 ?
Cu6 Cu2 Ba1 70.24(8) . 9_565 ?
Ba1 Cu2 Ba1 158.30(5) 26_455 9_565 ?
Ba1 Cu2 Ba1 77.973(19) 27 9_565 ?
S4 Cu2 Ba1 107.07(6) 31 8 ?
Te1 Cu2 Ba1 61.85(3) 7_455 8 ?
S3 Cu2 Ba1 54.98(4) 25 8 ?
S3 Cu2 Ba1 135.15(9) 8 8 ?
Cu4 Cu2 Ba1 80.05(4) . 8 ?
Cu3 Cu2 Ba1 106.98(4) . 8 ?
Cu6 Cu2 Ba1 70.24(8) . 8 ?
Ba1 Cu2 Ba1 77.973(19) 26_455 8 ?
Ba1 Cu2 Ba1 158.30(5) 27 8 ?
Ba1 Cu2 Ba1 123.56(7) 9_565 8 ?
S5 Cu3 S3 118.41(7) . 8 ?
S5 Cu3 S3 118.41(7) . 25 ?
S3 Cu3 S3 105.48(6) 8 25 ?
S5 Cu3 Cu4 165.78(12) . . ?
S3 Cu3 Cu4 56.41(5) 8 . ?
S3 Cu3 Cu4 56.41(5) 25 . ?
S5 Cu3 Cu4 107.18(8) . 32 ?
S3 Cu3 Cu4 56.11(5) 8 32 ?
S3 Cu3 Cu4 133.43(9) 25 32 ?
Cu4 Cu3 Cu4 81.29(7) . 32 ?
S5 Cu3 Cu4 107.18(8) . 33_545 ?
S3 Cu3 Cu4 133.43(9) 8 33_545 ?
S3 Cu3 Cu4 56.11(5) 25 33_545 ?
Cu4 Cu3 Cu4 81.29(7) . 33_545 ?
Cu4 Cu3 Cu4 102.92(9) 32 33_545 ?
S5 Cu3 Cu1 49.58(7) . 25 ?
S3 Cu3 Cu1 158.60(6) 8 25 ?
S3 Cu3 Cu1 95.83(5) 25 25 ?
Cu4 Cu3 Cu1 139.89(6) . 25 ?
Cu4 Cu3 Cu1 107.14(8) 32 25 ?
Cu4 Cu3 Cu1 58.63(6) 33_545 25 ?
S5 Cu3 Cu1 49.58(7) . 10 ?
S3 Cu3 Cu1 95.83(5) 8 10 ?
S3 Cu3 Cu1 158.60(6) 25 10 ?
Cu4 Cu3 Cu1 139.89(6) . 10 ?
Cu4 Cu3 Cu1 58.63(6) 32 10 ?
Cu4 Cu3 Cu1 107.14(8) 33_545 10 ?
Cu1 Cu3 Cu1 62.82(9) 25 10 ?
S5 Cu3 Cu2 108.78(11) . . ?
S3 Cu3 Cu2 59.49(5) 8 . ?
S3 Cu3 Cu2 59.49(5) 25 . ?
Cu4 Cu3 Cu2 57.00(7) . . ?
Cu4 Cu3 Cu2 115.11(6) 32 . ?
Cu4 Cu3 Cu2 115.11(6) 33_545 . ?
Cu1 Cu3 Cu2 137.24(7) 25 . ?
Cu1 Cu3 Cu2 137.24(7) 10 . ?
S5 Cu3 Te2 100.77(10) . 25 ?
S3 Cu3 Te2 106.20(6) 8 25 ?
S3 Cu3 Te2 106.20(6) 25 25 ?
Cu4 Cu3 Te2 93.45(7) . 25 ?
Cu4 Cu3 Te2 53.55(5) 32 25 ?
Cu4 Cu3 Te2 53.55(5) 33_545 25 ?
Cu1 Cu3 Te2 64.91(6) 25 25 ?
Cu1 Cu3 Te2 64.91(6) 10 25 ?
Cu2 Cu3 Te2 150.46(8) . 25 ?
S5 Cu3 Ba1 58.48(5) . 26_455 ?
S3 Cu3 Ba1 126.48(8) 8 26_455 ?
S3 Cu3 Ba1 61.04(5) 25 26_455 ?
Cu4 Cu3 Ba1 112.32(5) . 26_455 ?
Cu4 Cu3 Ba1 165.50(7) 32 26_455 ?
Cu4 Cu3 Ba1 84.72(4) 33_545 26_455 ?
Cu1 Cu3 Ba1 66.09(5) 25 26_455 ?
Cu1 Cu3 Ba1 107.53(5) 10 26_455 ?
Cu2 Cu3 Ba1 71.26(5) . 26_455 ?
Te2 Cu3 Ba1 127.27(4) 25 26_455 ?
S5 Cu3 Ba1 58.48(5) . 27 ?
S3 Cu3 Ba1 61.04(5) 8 27 ?
S3 Cu3 Ba1 126.48(8) 25 27 ?
Cu4 Cu3 Ba1 112.32(5) . 27 ?
Cu4 Cu3 Ba1 84.72(4) 32 27 ?
Cu4 Cu3 Ba1 165.50(7) 33_545 27 ?
Cu1 Cu3 Ba1 107.53(5) 25 27 ?
Cu1 Cu3 Ba1 66.09(5) 10 27 ?
Cu2 Cu3 Ba1 71.26(4) . 27 ?
Te2 Cu3 Ba1 127.27(4) 25 27 ?
Ba1 Cu3 Ba1 85.33(4) 26_455 27 ?
S3 Cu4 S3 102.85(6) 25 8 ?
S3 Cu4 Te2 118.99(6) 25 7 ?
S3 Cu4 Te2 118.99(6) 8 7 ?
S3 Cu4 Cu2 61.75(6) 25 . ?
S3 Cu4 Cu2 61.75(6) 8 . ?
Te2 Cu4 Cu2 178.37(11) 7 . ?
S3 Cu4 Cu3 54.92(4) 25 . ?
S3 Cu4 Cu3 54.92(4) 8 . ?
Te2 Cu4 Cu3 118.21(9) 7 . ?
Cu2 Cu4 Cu3 63.43(8) . . ?
S3 Cu4 Cu1 146.02(9) 25 8 ?
S3 Cu4 Cu1 97.30(5) 8 8 ?
Te2 Cu4 Cu1 72.09(7) 7 8 ?
Cu2 Cu4 Cu1 106.47(10) . 8 ?
Cu3 Cu4 Cu1 152.21(4) . 8 ?
S3 Cu4 Cu1 97.30(5) 25 29 ?
S3 Cu4 Cu1 146.02(9) 8 29 ?
Te2 Cu4 Cu1 72.09(7) 7 29 ?
Cu2 Cu4 Cu1 106.47(10) . 29 ?
Cu3 Cu4 Cu1 152.21(4) . 29 ?
Cu1 Cu4 Cu1 53.37(8) 8 29 ?
S3 Cu4 Cu3 150.93(9) 25 32 ?
S3 Cu4 Cu3 54.63(4) 8 32 ?
Te2 Cu4 Cu3 68.74(5) 7 32 ?
Cu2 Cu4 Cu3 111.37(5) . 32 ?
Cu3 Cu4 Cu3 96.20(6) . 32 ?
Cu1 Cu4 Cu3 62.06(5) 8 32 ?
Cu1 Cu4 Cu3 111.47(7) 29 32 ?
S3 Cu4 Cu3 54.63(4) 25 33_545 ?
S3 Cu4 Cu3 150.93(9) 8 33_545 ?
Te2 Cu4 Cu3 68.74(5) 7 33_545 ?
Cu2 Cu4 Cu3 111.37(5) . 33_545 ?
Cu3 Cu4 Cu3 96.20(6) . 33_545 ?
Cu1 Cu4 Cu3 111.47(7) 8 33_545 ?
Cu1 Cu4 Cu3 62.06(5) 29 33_545 ?
Cu3 Cu4 Cu3 136.62(9) 32 33_545 ?
S3 Cu4 Te1 94.06(7) 25 7_455 ?
S3 Cu4 Te1 94.06(7) 8 7_455 ?
Te2 Cu4 Te1 122.46(8) 7 7_455 ?
Cu2 Cu4 Te1 55.91(7) . 7_455 ?
Cu3 Cu4 Te1 119.34(8) . 7_455 ?
Cu1 Cu4 Te1 57.13(6) 8 7_455 ?
Cu1 Cu4 Te1 57.13(6) 29 7_455 ?
Cu3 Cu4 Te1 104.79(5) 32 7_455 ?
Cu3 Cu4 Te1 104.79(5) 33_545 7_455 ?
Cu6 Cu5 Cu1B 106.5(3) 31 3 ?
Cu6 Cu5 Cu1B 106.5(3) 31 23 ?
Cu1B Cu5 Cu1B 45.9(6) 3 23 ?
Cu6 Cu5 Cu1B 106.5(3) 31 24 ?
Cu1B Cu5 Cu1B 144.9(6) 3 24 ?
Cu1B Cu5 Cu1B 112.2(3) 23 24 ?
Cu6 Cu5 Cu1B 106.5(3) 31 22 ?
Cu1B Cu5 Cu1B 68.5(6) 3 22 ?
Cu1B Cu5 Cu1B 112.2(3) 23 22 ?
Cu1B Cu5 Cu1B 112.2(3) 24 22 ?
Cu6 Cu5 Cu1B 106.5(3) 31 2 ?
Cu1B Cu5 Cu1B 112.2(3) 3 2 ?
Cu1B Cu5 Cu1B 68.5(6) 23 2 ?
Cu1B Cu5 Cu1B 45.9(6) 24 2 ?
Cu1B Cu5 Cu1B 144.9(6) 22 2 ?
Cu6 Cu5 Cu1B 106.5(3) 31 . ?
Cu1B Cu5 Cu1B 112.2(3) 3 . ?
Cu1B Cu5 Cu1B 144.9(6) 23 . ?
Cu1B Cu5 Cu1B 68.5(6) 24 . ?
Cu1B Cu5 Cu1B 45.9(6) 22 . ?
Cu1B Cu5 Cu1B 112.2(3) 2 . ?
Cu6 Cu5 Te2 180.0 31 . ?
Cu1B Cu5 Te2 73.5(3) 3 . ?
Cu1B Cu5 Te2 73.5(3) 23 . ?
Cu1B Cu5 Te2 73.5(3) 24 . ?
Cu1B Cu5 Te2 73.5(3) 22 . ?
Cu1B Cu5 Te2 73.5(3) 2 . ?
Cu1B Cu5 Te2 73.5(3) . . ?
Cu6 Cu5 Te1 56.54(10) 31 27_445 ?
Cu1B Cu5 Te1 152.5(3) 3 27_445 ?
Cu1B Cu5 Te1 152.5(3) 23 27_445 ?
Cu1B Cu5 Te1 60.6(3) 24 27_445 ?
Cu1B Cu5 Te1 94.2(3) 22 27_445 ?
Cu1B Cu5 Te1 94.2(3) 2 27_445 ?
Cu1B Cu5 Te1 60.6(3) . 27_445 ?
Te2 Cu5 Te1 123.46(10) . 27_445 ?
Cu6 Cu5 Te1 56.54(10) 31 25 ?
Cu1B Cu5 Te1 94.2(3) 3 25 ?
Cu1B Cu5 Te1 60.6(3) 23 25 ?
Cu1B Cu5 Te1 94.2(3) 24 25 ?
Cu1B Cu5 Te1 152.5(3) 22 25 ?
Cu1B Cu5 Te1 60.6(3) 2 25 ?
Cu1B Cu5 Te1 152.5(3) . 25 ?
Te2 Cu5 Te1 123.46(10) . 25 ?
Te1 Cu5 Te1 92.52(14) 27_445 25 ?
Cu6 Cu5 Te1 56.54(10) 31 26_455 ?
Cu1B Cu5 Te1 60.6(3) 3 26_455 ?
Cu1B Cu5 Te1 94.2(3) 23 26_455 ?
Cu1B Cu5 Te1 152.5(3) 24 26_455 ?
Cu1B Cu5 Te1 60.6(3) 22 26_455 ?
Cu1B Cu5 Te1 152.5(3) 2 26_455 ?
Cu1B Cu5 Te1 94.2(3) . 26_455 ?
Te2 Cu5 Te1 123.46(10) . 26_455 ?
Te1 Cu5 Te1 92.52(14) 27_445 26_455 ?
Te1 Cu5 Te1 92.52(14) 25 26_455 ?
Cu6 Cu5 Cu1 108.95(11) 31 3 ?
Cu1B Cu5 Cu1 8.9(3) 3 3 ?
Cu1B Cu5 Cu1 54.1(3) 23 3 ?
Cu1B Cu5 Cu1 144.4(4) 24 3 ?
Cu1B Cu5 Cu1 59.7(3) 22 3 ?
Cu1B Cu5 Cu1 118.6(4) 2 3 ?
Cu1B Cu5 Cu1 103.5(3) . 3 ?
Te2 Cu5 Cu1 71.05(11) . 3 ?
Te1 Cu5 Cu1 147.21(9) 27_445 3 ?
Te1 Cu5 Cu1 102.74(4) 25 3 ?
Te1 Cu5 Cu1 58.40(4) 26_455 3 ?
Cu5 Cu6 Te1 82.9(4) 31 7_455 ?
Cu5 Cu6 Te1 82.9(4) 31 8 ?
Te1 Cu6 Te1 118.48(16) 7_455 8 ?
Cu5 Cu6 Te1 82.9(4) 31 9_565 ?
Te1 Cu6 Te1 118.48(16) 7_455 9_565 ?
Te1 Cu6 Te1 118.47(16) 8 9_565 ?
Cu5 Cu6 Cu1B 37.4(3) 31 16 ?
Te1 Cu6 Cu1B 116.8(6) 7_455 16 ?
Te1 Cu6 Cu1B 54.1(3) 8 16 ?
Te1 Cu6 Cu1B 80.7(4) 9_565 16 ?
Cu5 Cu6 Cu1B 37.4(3) 31 31 ?
Te1 Cu6 Cu1B 116.8(6) 7_455 31 ?
Te1 Cu6 Cu1B 80.7(4) 8 31 ?
Te1 Cu6 Cu1B 54.1(3) 9_565 31 ?
Cu1B Cu6 Cu1B 28.6(4) 16 31 ?
Cu5 Cu6 Cu1B 37.4(3) 31 33 ?
Te1 Cu6 Cu1B 80.7(4) 7_455 33 ?
Te1 Cu6 Cu1B 54.1(3) 8 33 ?
Te1 Cu6 Cu1B 116.8(6) 9_565 33 ?
Cu1B Cu6 Cu1B 41.8(4) 16 33 ?
Cu1B Cu6 Cu1B 63.4(5) 31 33 ?
Cu5 Cu6 Cu1B 37.4(3) 31 18 ?
Te1 Cu6 Cu1B 80.7(4) 7_455 18 ?
Te1 Cu6 Cu1B 116.8(6) 8 18 ?
Te1 Cu6 Cu1B 54.1(3) 9_565 18 ?
Cu1B Cu6 Cu1B 63.4(5) 16 18 ?
Cu1B Cu6 Cu1B 41.8(4) 31 18 ?
Cu1B Cu6 Cu1B 74.2(6) 33 18 ?
Cu5 Cu6 Cu1B 37.4(3) 31 17 ?
Te1 Cu6 Cu1B 54.1(3) 7_455 17 ?
Te1 Cu6 Cu1B 80.7(4) 8 17 ?
Te1 Cu6 Cu1B 116.8(6) 9_565 17 ?
Cu1B Cu6 Cu1B 63.4(5) 16 17 ?
Cu1B Cu6 Cu1B 74.2(6) 31 17 ?
Cu1B Cu6 Cu1B 28.6(4) 33 17 ?
Cu1B Cu6 Cu1B 63.4(5) 18 17 ?
Cu5 Cu6 Cu1B 37.4(3) 31 32 ?
Te1 Cu6 Cu1B 54.1(3) 7_455 32 ?
Te1 Cu6 Cu1B 116.8(6) 8 32 ?
Te1 Cu6 Cu1B 80.7(4) 9_565 32 ?
Cu1B Cu6 Cu1B 74.2(6) 16 32 ?
Cu1B Cu6 Cu1B 63.4(5) 31 32 ?
Cu1B Cu6 Cu1B 63.4(5) 33 32 ?
Cu1B Cu6 Cu1B 28.6(4) 18 32 ?
Cu1B Cu6 Cu1B 41.8(4) 17 32 ?
Cu5 Cu6 Cu2 140.3(2) 31 . ?
Te1 Cu6 Cu2 57.5(2) 7_455 . ?
Te1 Cu6 Cu2 114.4(4) 8 . ?
Te1 Cu6 Cu2 114.4(4) 9_565 . ?
Cu1B Cu6 Cu2 164.9(2) 16 . ?
Cu1B Cu6 Cu2 164.9(2) 31 . ?
Cu1B Cu6 Cu2 124.9(2) 33 . ?
Cu1B Cu6 Cu2 124.9(2) 18 . ?
Cu1B Cu6 Cu2 107.4(2) 17 . ?
Cu1B Cu6 Cu2 107.4(2) 32 . ?
Cu5 Cu6 Cu2 140.3(2) 31 3_565 ?
Te1 Cu6 Cu2 114.4(4) 7_455 3_565 ?
Te1 Cu6 Cu2 114.3(4) 8 3_565 ?
Te1 Cu6 Cu2 57.5(2) 9_565 3_565 ?
Cu1B Cu6 Cu2 124.9(2) 16 3_565 ?
Cu1B Cu6 Cu2 107.4(2) 31 3_565 ?
Cu1B Cu6 Cu2 164.9(2) 33 3_565 ?
Cu1B Cu6 Cu2 107.4(2) 18 3_565 ?
Cu1B Cu6 Cu2 164.9(2) 17 3_565 ?
Cu1B Cu6 Cu2 124.9(2) 32 3_565 ?
Cu2 Cu6 Cu2 67.1(3) . 3_565 ?

_refine_diff_density_max         4.258
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.332


