 
data_icsem1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
Lead Bismuth Sulphide (5.82/2.12/9)
;
_chemical_name_common            heyrovskyite
_chemical_melting_point           ?
_chemical_formula_moiety         'Bi2.12 Pb5.82 S8.7 Se0.3'
_chemical_formula_sum		 'Bi2.12 Pb5.82 S8.7 Se0.3'
_chemical_formula_weight          1973.09

_chemical_special_details
;
The non-integer number of atoms in the unit-cell is due to the occurrence 
of partially occupied sites and substitutional disorder.
The discrepancy between the reported chemical formula sum and the formula 
calculated from the atom site is due to occurrence of mixed Pb-Bi sites. 
The distribution of Pb and Bi in these mixed cation positions could not 
derived directly from the refinement because of the similarity in the 
scattering power of Pb and Bi, but they were calculated on the basis of 
the volumes of the coordination polyhedra, as it is explained in the text.
;
 
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'
 'Pb'  'Pb'  -3.3944  10.1111
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.1077  10.2566
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.0929   2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'orthorhombic'
_symmetry_space_group_name_H-M    'B b m m'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 'x, -y+1/2, -z'
 '-x, y+1/2, -z'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 '-x, y-1/2, z'
 'x, -y-1/2, z'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 '-x+1/2, y-1/2, z+1/2'
 'x+1/2, -y-1/2, z+1/2'
 
_cell_length_a                    13.7498(4)
_cell_length_b                    31.5053(8)
_cell_length_c                    4.14750(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1796.66(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        plate
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     7.294
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3244
_exptl_absorpt_coefficient_mu     77.494
_exptl_absorpt_correction_type    'numerical'
_exptl_absorpt_correction_T_min   0.2563
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_process_details    'program SADABS (Sheldrick 2008)'
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            'Mo kappa alpha'
_diffrn_radiation_source          'X-ray tube'
_diffrn_radiation_monochromator   'graphite'
_diffrn_measurement_device_type   'Bruker AXS X8 APEX2 CCD'
_diffrn_measurement_method        'integration of the spots (Apex program suite)'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15351
_diffrn_reflns_av_R_equivalents   0.0654
_diffrn_reflns_av_sigmaI/netI     0.0387
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -44
_diffrn_reflns_limit_k_max        45
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        5
_diffrn_reflns_theta_min          1.29
_diffrn_reflns_theta_max          30.50
_reflns_number_total              1566
_reflns_number_gt                 1312
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'Apex program suite (Bruker 2003)'
_computing_cell_refinement        'Apex program suite (Bruker 2003'
_computing_data_reduction         'SAINT (Bruker 2003)'
_computing_structure_solution     'none'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+190.5054P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    '.'
_refine_ls_hydrogen_treatment     'none'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1566
_refine_ls_number_parameters      58
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0523
_refine_ls_R_factor_gt            0.0417
_refine_ls_wR_factor_ref          0.1203
_refine_ls_wR_factor_gt           0.1140
_refine_ls_goodness_of_fit_ref    1.065
_refine_ls_restrained_S_all       1.065
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Pb1 Pb 0.42053(11) 0.2500 0.0000 0.0501(4) Uani 1 4 d S . .
Pb2 Pb 0.5000 0.0000 0.0000 0.0193(2) Uani 1 4 d S . .
BI3 Pb 0.22858(5) 0.05814(2) 0.0000 0.0195(2) Uani 0.974(4) 8 d SP . .
Bi4 Bi 0.18197(5) 0.17479(2) 0.5000 0.02234(19) Uani 0.50 8 d SP . .
Pb4 Pb 0.18197(5) 0.17479(2) 0.5000 0.02234(19) Uani 0.50 8 d SP . .
Bi5 Bi 0.45567(5) 0.11896(2) 0.5000 0.02013(18) Uani 0.50 8 d SP . .
Pb5 Pb 0.45567(5) 0.11896(2) 0.5000 0.02013(18) Uani 0.50 8 d SP . .
Se1 Se 0.0461(3) 0.19549(12) 0.0000 0.0250(14) Uani 0.094(17) 2 d SP . .
S1 S 0.0461(3) 0.19549(12) 0.0000 0.0250(14) Uani 0.906(17) 8 d SP . .
S2 S 0.0877(3) 0.08542(12) 0.5000 0.0180(8) Uani 1 8 d S . .
S3 S 0.2803(5) 0.2500 0.5000 0.0239(13) Uani 1 4 d S . .
Se4 Se 0.3254(3) 0.14598(15) 0.0000 0.0271(15) Uani 0.062(17) 8 d SP . .
S4 S 0.3254(3) 0.14598(15) 0.0000 0.0271(15) Uani 0.938(17) 8 d SP . .
S5 S 0.3614(3) 0.02677(13) 0.5000 0.0180(8) Uani 1 8 d S . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pb1 0.0366(8) 0.0807(11) 0.0329(7) 0.000 0.000 0.000
Pb2 0.0201(5) 0.0206(4) 0.0173(4) 0.000 0.000 0.0005(3)
BI3 0.0195(4) 0.0223(3) 0.0166(3) 0.000 0.000 0.0009(2)
Bi4 0.0253(4) 0.0214(3) 0.0203(3) 0.000 0.000 0.0003(2)
Pb4 0.0253(4) 0.0214(3) 0.0203(3) 0.000 0.000 0.0003(2)
Bi5 0.0207(4) 0.0216(3) 0.0181(3) 0.000 0.000 -0.0004(2)
Pb5 0.0207(4) 0.0216(3) 0.0181(3) 0.000 0.000 -0.0004(2)
Se1 0.028(3) 0.022(2) 0.025(2) 0.000 0.000 -0.0016(15)
S1 0.028(3) 0.022(2) 0.025(2) 0.000 0.000 -0.0016(15)
S2 0.021(2) 0.0174(17) 0.0161(18) 0.000 0.000 0.0010(15)
S3 0.024(3) 0.023(3) 0.024(3) 0.000 0.000 0.000
Se4 0.026(3) 0.037(3) 0.019(2) 0.000 0.000 0.0094(18)
S4 0.026(3) 0.037(3) 0.019(2) 0.000 0.000 0.0094(18)
S5 0.0154(19) 0.0251(19) 0.0133(17) 0.000 0.000 0.0001(15)
 
_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
Pb1 S3 2.832(5) 1_554 ?
Pb1 S3 2.832(5) . ?
Pb1 Se1 3.198(3) 7 ?
Pb1 Se1 3.198(3) 5_554 ?
Pb1 Se1 3.198(3) 5 ?
Pb1 Se1 3.198(3) 7_554 ?
Pb2 S5 2.940(3) 9_656 ?
Pb2 S5 2.940(3) 9_655 ?
Pb2 S5 2.940(3) . ?
Pb2 S5 2.940(3) 1_554 ?
Pb2 S2 2.949(4) 5_554 ?
Pb2 S2 2.949(4) 13 ?
BI3 S5 2.935(3) 1_554 ?
BI3 S5 2.935(3) . ?
BI3 S5 2.948(4) 13 ?
BI3 S2 2.965(3) 1_554 ?
BI3 S2 2.965(3) . ?
BI3 Se4 3.071(5) . ?
Bi4 S3 2.728(4) . ?
Bi4 Se1 2.867(3) . ?
Bi4 S1 2.867(3) 1_556 ?
Bi4 Se1 2.867(3) 1_556 ?
Bi4 S4 3.002(3) 1_556 ?
Bi4 Se4 3.002(3) 1_556 ?
Bi4 Se4 3.002(3) . ?
Bi4 S2 3.100(4) . ?
Bi5 S1 2.712(4) 5 ?
Bi5 Se1 2.712(4) 5 ?
Bi5 Se4 2.869(3) . ?
Bi5 S4 2.869(3) 1_556 ?
Bi5 Se4 2.869(3) 1_556 ?
Bi5 S2 2.952(3) 5 ?
Bi5 S2 2.952(3) 5_554 ?
Se1 Pb5 2.712(4) 5_454 ?
Se1 Bi5 2.712(4) 5_454 ?
Se1 Pb4 2.867(3) 1_554 ?
Se1 Bi4 2.867(3) 1_554 ?
Se1 Pb1 3.198(3) 5_455 ?
Se1 Pb1 3.198(3) 5_454 ?
S2 Pb2 2.949(4) 5_455 ?
S2 Pb5 2.952(3) 5_454 ?
S2 Bi5 2.952(3) 5_454 ?
S2 Pb5 2.952(3) 5_455 ?
S2 Bi5 2.952(3) 5_455 ?
S2 BI3 2.965(3) 1_556 ?
S3 Pb4 2.728(4) 3_556 ?
S3 Bi4 2.728(4) 3_556 ?
S3 Pb1 2.832(5) 1_556 ?
Se4 Pb5 2.869(3) 1_554 ?
Se4 Bi5 2.869(3) 1_554 ?
Se4 Bi4 3.002(3) 1_554 ?
Se4 Pb4 3.002(3) 1_554 ?
S5 BI3 2.935(3) 1_556 ?
S5 Pb2 2.940(3) 1_556 ?
S5 BI3 2.948(4) 13 ?
 
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
S3 Pb1 S3 94.1(2) 1_554 . ?
S3 Pb1 Se1 147.39(7) 1_554 7 ?
S3 Pb1 Se1 83.85(10) . 7 ?
S3 Pb1 Se1 83.85(10) 1_554 5_554 ?
S3 Pb1 Se1 147.39(7) . 5_554 ?
Se1 Pb1 Se1 114.68(15) 7 5_554 ?
S3 Pb1 Se1 147.39(7) 1_554 5 ?
S3 Pb1 Se1 83.85(10) . 5 ?
Se1 Pb1 Se1 64.96(13) 7 5 ?
Se1 Pb1 Se1 80.84(10) 5_554 5 ?
S3 Pb1 Se1 83.85(10) 1_554 7_554 ?
S3 Pb1 Se1 147.39(7) . 7_554 ?
Se1 Pb1 Se1 80.84(10) 7 7_554 ?
Se1 Pb1 Se1 64.96(13) 5_554 7_554 ?
Se1 Pb1 Se1 114.68(15) 5 7_554 ?
S5 Pb2 S5 89.72(12) 9_656 9_655 ?
S5 Pb2 S5 90.28(12) 9_656 . ?
S5 Pb2 S5 180.00(16) 9_655 . ?
S5 Pb2 S5 180.00(16) 9_656 1_554 ?
S5 Pb2 S5 90.28(12) 9_655 1_554 ?
S5 Pb2 S5 89.72(12) . 1_554 ?
S5 Pb2 S2 89.81(10) 9_656 5_554 ?
S5 Pb2 S2 89.81(10) 9_655 5_554 ?
S5 Pb2 S2 90.19(10) . 5_554 ?
S5 Pb2 S2 90.19(10) 1_554 5_554 ?
S5 Pb2 S2 90.19(10) 9_656 13 ?
S5 Pb2 S2 90.19(10) 9_655 13 ?
S5 Pb2 S2 89.81(10) . 13 ?
S5 Pb2 S2 89.81(10) 1_554 13 ?
S2 Pb2 S2 180.00(6) 5_554 13 ?
S5 BI3 S5 89.92(12) 1_554 . ?
S5 BI3 S5 87.46(10) 1_554 13 ?
S5 BI3 S5 87.46(10) . 13 ?
S5 BI3 S2 90.57(8) 1_554 1_554 ?
S5 BI3 S2 176.76(12) . 1_554 ?
S5 BI3 S2 89.36(10) 13 1_554 ?
S5 BI3 S2 176.76(12) 1_554 . ?
S5 BI3 S2 90.57(8) . . ?
S5 BI3 S2 89.36(10) 13 . ?
S2 BI3 S2 88.77(12) 1_554 . ?
S5 BI3 Se4 91.92(10) 1_554 . ?
S5 BI3 Se4 91.92(10) . . ?
S5 BI3 Se4 179.12(12) 13 . ?
S2 BI3 Se4 91.26(10) 1_554 . ?
S2 BI3 Se4 91.26(10) . . ?
S3 Bi4 Se1 97.20(12) . . ?
S3 Bi4 S1 97.20(12) . 1_556 ?
Se1 Bi4 S1 92.67(13) . 1_556 ?
S3 Bi4 Se1 97.20(12) . 1_556 ?
Se1 Bi4 Se1 92.67(13) . 1_556 ?
S1 Bi4 Se1 0.00(14) 1_556 1_556 ?
S3 Bi4 S4 86.39(14) . 1_556 ?
Se1 Bi4 S4 175.31(11) . 1_556 ?
S1 Bi4 S4 89.85(9) 1_556 1_556 ?
Se1 Bi4 S4 89.85(9) 1_556 1_556 ?
S3 Bi4 Se4 86.39(14) . 1_556 ?
Se1 Bi4 Se4 175.31(11) . 1_556 ?
S1 Bi4 Se4 89.85(9) 1_556 1_556 ?
Se1 Bi4 Se4 89.85(9) 1_556 1_556 ?
S4 Bi4 Se4 0.00(17) 1_556 1_556 ?
S3 Bi4 Se4 86.39(14) . . ?
Se1 Bi4 Se4 89.85(9) . . ?
S1 Bi4 Se4 175.31(11) 1_556 . ?
Se1 Bi4 Se4 175.31(11) 1_556 . ?
S4 Bi4 Se4 87.37(12) 1_556 . ?
Se4 Bi4 Se4 87.37(12) 1_556 . ?
S3 Bi4 S2 175.02(16) . . ?
Se1 Bi4 S2 86.22(10) . . ?
S1 Bi4 S2 86.22(10) 1_556 . ?
Se1 Bi4 S2 86.22(10) 1_556 . ?
S4 Bi4 S2 90.01(11) 1_556 . ?
Se4 Bi4 S2 90.01(11) 1_556 . ?
Se4 Bi4 S2 90.01(11) . . ?
S1 Bi5 Se1 0.00(8) 5 5 ?
S1 Bi5 Se4 91.28(12) 5 . ?
Se1 Bi5 Se4 91.28(12) 5 . ?
S1 Bi5 S4 91.28(12) 5 1_556 ?
Se1 Bi5 S4 91.28(12) 5 1_556 ?
Se4 Bi5 S4 92.57(13) . 1_556 ?
S1 Bi5 Se4 91.28(12) 5 1_556 ?
Se1 Bi5 Se4 91.28(12) 5 1_556 ?
Se4 Bi5 Se4 92.57(13) . 1_556 ?
S4 Bi5 Se4 0.0(2) 1_556 1_556 ?
S1 Bi5 S2 92.08(11) 5 5 ?
Se1 Bi5 S2 92.08(11) 5 5 ?
Se4 Bi5 S2 176.26(12) . 5 ?
S4 Bi5 S2 88.99(9) 1_556 5 ?
Se4 Bi5 S2 88.99(9) 1_556 5 ?
S1 Bi5 S2 92.08(11) 5 5_554 ?
Se1 Bi5 S2 92.08(11) 5 5_554 ?
Se4 Bi5 S2 88.99(9) . 5_554 ?
S4 Bi5 S2 176.26(12) 1_556 5_554 ?
Se4 Bi5 S2 176.26(12) 1_556 5_554 ?
S2 Bi5 S2 89.26(12) 5 5_554 ?
Pb5 Se1 Bi5 0.00(3) 5_454 5_454 ?
Pb5 Se1 Pb4 95.54(10) 5_454 1_554 ?
Bi5 Se1 Pb4 95.54(10) 5_454 1_554 ?
Pb5 Se1 Bi4 95.54(10) 5_454 1_554 ?
Bi5 Se1 Bi4 95.54(10) 5_454 1_554 ?
Pb4 Se1 Bi4 0.00(3) 1_554 1_554 ?
Pb5 Se1 Bi4 95.54(10) 5_454 . ?
Bi5 Se1 Bi4 95.54(10) 5_454 . ?
Pb4 Se1 Bi4 92.67(13) 1_554 . ?
Bi4 Se1 Bi4 92.67(13) 1_554 . ?
Pb5 Se1 Pb1 103.29(12) 5_454 5_455 ?
Bi5 Se1 Pb1 103.29(12) 5_454 5_455 ?
Pb4 Se1 Pb1 160.56(15) 1_554 5_455 ?
Bi4 Se1 Pb1 160.56(15) 1_554 5_455 ?
Bi4 Se1 Pb1 90.28(3) . 5_455 ?
Pb5 Se1 Pb1 103.29(12) 5_454 5_454 ?
Bi5 Se1 Pb1 103.29(12) 5_454 5_454 ?
Pb4 Se1 Pb1 90.28(3) 1_554 5_454 ?
Bi4 Se1 Pb1 90.28(3) 1_554 5_454 ?
Bi4 Se1 Pb1 160.56(15) . 5_454 ?
Pb1 Se1 Pb1 80.84(10) 5_455 5_454 ?
Pb2 S2 Pb5 94.31(11) 5_455 5_454 ?
Pb2 S2 Bi5 94.31(11) 5_455 5_454 ?
Pb5 S2 Bi5 0.00(3) 5_454 5_454 ?
Pb2 S2 Pb5 94.31(11) 5_455 5_455 ?
Pb5 S2 Pb5 89.25(12) 5_454 5_455 ?
Bi5 S2 Pb5 89.25(12) 5_454 5_455 ?
Pb2 S2 Bi5 94.31(11) 5_455 5_455 ?
Pb5 S2 Bi5 89.25(12) 5_454 5_455 ?
Bi5 S2 Bi5 89.25(12) 5_454 5_455 ?
Pb5 S2 Bi5 0.00(3) 5_455 5_455 ?
Pb2 S2 BI3 90.15(9) 5_455 1_556 ?
Pb5 S2 BI3 175.52(16) 5_454 1_556 ?
Bi5 S2 BI3 175.52(16) 5_454 1_556 ?
Pb5 S2 BI3 90.814(14) 5_455 1_556 ?
Bi5 S2 BI3 90.814(14) 5_455 1_556 ?
Pb2 S2 BI3 90.15(9) 5_455 . ?
Pb5 S2 BI3 90.814(14) 5_454 . ?
Bi5 S2 BI3 90.814(14) 5_454 . ?
Pb5 S2 BI3 175.52(16) 5_455 . ?
Bi5 S2 BI3 175.52(16) 5_455 . ?
BI3 S2 BI3 88.77(12) 1_556 . ?
Pb2 S2 Bi4 179.43(16) 5_455 . ?
Pb5 S2 Bi4 86.10(9) 5_454 . ?
Bi5 S2 Bi4 86.10(9) 5_454 . ?
Pb5 S2 Bi4 86.10(9) 5_455 . ?
Bi5 S2 Bi4 86.10(9) 5_455 . ?
BI3 S2 Bi4 89.44(10) 1_556 . ?
BI3 S2 Bi4 89.44(10) . . ?
Bi4 S3 Pb4 120.6(3) . 3_556 ?
Bi4 S3 Bi4 120.6(3) . 3_556 ?
Pb4 S3 Bi4 0.00(3) 3_556 3_556 ?
Bi4 S3 Pb1 109.72(4) . 1_556 ?
Pb4 S3 Pb1 109.72(4) 3_556 1_556 ?
Bi4 S3 Pb1 109.72(4) 3_556 1_556 ?
Bi4 S3 Pb1 109.72(4) . . ?
Pb4 S3 Pb1 109.72(4) 3_556 . ?
Bi4 S3 Pb1 109.72(4) 3_556 . ?
Pb1 S3 Pb1 94.1(2) 1_556 . ?
Pb5 Se4 Bi5 0.00(3) 1_554 1_554 ?
Pb5 Se4 Bi5 92.57(13) 1_554 . ?
Bi5 Se4 Bi5 92.57(13) 1_554 . ?
Pb5 Se4 Bi4 177.35(13) 1_554 . ?
Bi5 Se4 Bi4 177.35(13) 1_554 . ?
Bi5 Se4 Bi4 90.029(15) . . ?
Pb5 Se4 Bi4 90.029(15) 1_554 1_554 ?
Bi5 Se4 Bi4 90.029(15) 1_554 1_554 ?
Bi5 Se4 Bi4 177.35(13) . 1_554 ?
Bi4 Se4 Bi4 87.37(12) . 1_554 ?
Pb5 Se4 Pb4 90.029(15) 1_554 1_554 ?
Bi5 Se4 Pb4 90.029(15) 1_554 1_554 ?
Bi5 Se4 Pb4 177.35(13) . 1_554 ?
Bi4 Se4 Pb4 87.37(12) . 1_554 ?
Bi4 Se4 Pb4 0.00(3) 1_554 1_554 ?
Pb5 Se4 BI3 90.19(11) 1_554 . ?
Bi5 Se4 BI3 90.19(11) 1_554 . ?
Bi5 Se4 BI3 90.19(11) . . ?
Bi4 Se4 BI3 89.28(12) . . ?
Bi4 Se4 BI3 89.28(12) 1_554 . ?
Pb4 Se4 BI3 89.28(12) 1_554 . ?
BI3 S5 BI3 89.92(12) . 1_556 ?
BI3 S5 Pb2 176.79(17) . 1_556 ?
BI3 S5 Pb2 90.090(11) 1_556 1_556 ?
BI3 S5 Pb2 90.090(11) . . ?
BI3 S5 Pb2 176.79(17) 1_556 . ?
Pb2 S5 Pb2 89.72(12) 1_556 . ?
BI3 S5 BI3 92.54(10) . 13 ?
BI3 S5 BI3 92.54(10) 1_556 13 ?
Pb2 S5 BI3 90.67(10) 1_556 13 ?
Pb2 S5 BI3 90.67(10) . 13 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              30.50
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    4.023
_refine_diff_density_min   -4.779
_refine_diff_density_rms    0.627
