data_vurnewb
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 'Pb-Bi-As sulfosalt'
;
_chemical_name_common             vurroite
_chemical_melting_point           ?
_chemical_formula_moiety          'As37.7 Bi55.76 Cl16 Pb76.8 S224 Sn5.74'
_chemical_formula_sum
 'As37.68 Bi55.76 Cl16 Pb76.8 S224 Sn5.76'
_chemical_formula_weight          38812.91

_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 
crystal-chemical considerations based on the refined bond-lengths, 
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'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'  -0.9300   1.0051
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'   0.0259   5.4591
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb'  'Pb'  -4.0753   8.5060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.0111   8.9310
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'C 1 2/c 1'
_symmetry_space_group_name_Hall   '-C 2yc'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    8.3710(17)
_cell_length_b                    45.502(9)
_cell_length_c                    27.273(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.83(3)
_cell_angle_gamma                 90.00
_cell_volume                      10265(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        needle
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.110
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.003
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     6.279
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              16309
_exptl_absorpt_coefficient_mu     123.211
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.216
_exptl_absorpt_correction_T_max   0.691
_exptl_absorpt_process_details    'program MULABS (Blessing R.H., 1995)'
 
_exptl_special_details
;
The absorption correction was performed by using the program MULABS which 
implements a semi-empirical method for absorption correction using multiple 
scanned reflections, following the algorithm published by Blessing R.H., 1995, 
Acta Cryst. A51, 33-38.
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      1.00000
_diffrn_radiation_type            'synchrotron'
_diffrn_radiation_source          'synchrotron'
_diffrn_radiation_monochromator   'Si 111; Si 220'
_diffrn_measurement_device_type   'Mar CCD plate'
_diffrn_measurement_method        'integration of the spots (Denzo program)'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             14471
_diffrn_reflns_av_R_equivalents   0.0319
_diffrn_reflns_av_sigmaI/netI     0.0423
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -45
_diffrn_reflns_limit_k_max        46
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          2.13
_diffrn_reflns_theta_max          31.71
_diffrn_special_details
;
The resolution of the collected data is approximately 0.90 ≈ depending on 
the area of the detector and on the large unit cell of vurroite. The 
wavelength (1 ≈) and the crystal-to-detector distance (40 mm) were selected
for a correct measuring of the intensity of an enough number of reflections,
without severe overlapping. Higher resolution data may be collected by 
reducing the sample-to-detector distance and using a wavelength of 0.70, 
but this leads to the overlapping of a great number of reflections, 
which as a consequence cannot be correctly measured. 
The low completeness of the data is due to the collection system, as well 
as to the collection of data for a limited portion of the Ewald sphere. 
;
_reflns_number_total              5495
_reflns_number_gt                 4968
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         'Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0978P)^2^+1422.7838P] 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          5495
_refine_ls_number_parameters      319
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0690
_refine_ls_R_factor_gt            0.0626
_refine_ls_wR_factor_ref          0.1837
_refine_ls_wR_factor_gt           0.1760
_refine_ls_goodness_of_fit_ref    1.062
_refine_ls_restrained_S_all       1.062
_refine_ls_shift/su_max           0.030
_refine_ls_shift/su_mean          0.003
 
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 0.3838(4) 0.12038(4) 0.50934(6) 0.0485(5) Uani 1 1 d . . .
Pb2 Pb 0.8798(4) 0.11928(4) 0.50973(6) 0.0507(5) Uani 1 1 d . . .
Pb3 Pb 0.3037(4) 0.07225(4) 0.36465(7) 0.0577(5) Uani 1 1 d . . .
Pb4 Pb 0.8105(4) 0.07164(4) 0.36639(7) 0.0552(5) Uani 1 1 d . . .
Pb5 Pb 0.3093(4) 0.16778(4) 0.36619(7) 0.0567(5) Uani 1 1 d . . .
Pb6 Pb 0.8078(4) 0.16868(4) 0.36905(7) 0.0581(5) Uani 1 1 d . . .
Pb7 Pb 0.7387(3) 0.99299(4) 0.74970(7) 0.0607(5) Uani 1 1 d . . .
Pb8 Pb 0.7385(2) 0.22831(3) 0.25005(6) 0.0437(4) Uani 1 1 d . . .
Pb9 Pb 0.9617(4) 0.09124(4) 0.66089(7) 0.0583(5) Uani 1 1 d . . .
Pb10 Pb 0.4553(5) 0.09208(5) 0.66798(10) 0.0845(7) Uani 1 1 d . . .
Pb11 Bi 0.2326(9) 0.17755(16) 0.7445(2) 0.0242(8) Uiso 0.20 1 d P . .
Bi11 Pb 0.2396(7) 0.16351(12) 0.74443(17) 0.0242(8) Uiso 0.30 1 d P . .
As11 As 0.2439(10) 0.15242(16) 0.7521(3) 0.0242(8) Uiso 0.50 1 d P . .
Bi1B Bi 0.0295(7) 0.12080(8) 0.2499(5) 0.0419(17) Uiso 0.142(14) 1 d P . .
Sn1A Sn 0.0295(7) 0.12080(8) 0.2499(5) 0.0419(17) Uiso 0.358(14) 1 d P . .
Bi2B Bi 0.5409(5) 0.12114(8) 0.2501(4) 0.0403(18) Uiso 0.140(15) 1 d P . .
Sn2A Sn 0.5409(5) 0.12114(8) 0.2501(4) 0.0403(18) Uiso 0.360(15) 1 d P . .
Bi1 Bi 0.5606(4) 0.25453(4) 0.37186(5) 0.0387(4) Uani 1 1 d . . .
As1 As 0.4302(10) 0.25012(9) 0.62981(16) 0.0374(12) Uani 1 1 d . . .
Bi2 Bi 0.1190(4) 0.21064(5) 0.49487(6) 0.0594(5) Uani 1 1 d . . .
As2 As 0.6252(9) 0.20655(7) 0.48642(15) 0.0299(10) Uani 1 1 d . . .
Bi3B Bi 0.1940(18) 0.16957(18) 0.6289(4) 0.0255(14) Uiso 0.187(9) 1 d P . .
As3A As 0.1944(11) 0.16884(12) 0.6129(3) 0.0255(14) Uiso 0.813(9) 1 d P . .
Bi4 Bi 0.6726(5) 0.16939(5) 0.61481(7) 0.0632(6) Uani 1 1 d . . .
Bi5B Bi 0.128(3) 0.0411(2) 0.4997(4) 0.0452(14) Uiso 0.377(11) 1 d P . .
As5A As 0.130(4) 0.0434(4) 0.5049(6) 0.0452(14) Uiso 0.623(11) 1 d P . .
Bi6 Bi 0.6265(4) 0.04028(4) 0.49896(5) 0.0437(4) Uani 1 1 d . . .
Bi7B Bi 0.9465(14) 0.00900(15) 0.6114(4) 0.0279(14) Uiso 0.223(9) 1 d P . .
As7A As 0.9297(12) 0.00875(12) 0.6278(3) 0.0279(14) Uiso 0.777(9) 1 d P . .
Bi8 Bi 0.4306(4) 0.00887(4) 0.62197(6) 0.0536(5) Uani 1 1 d . . .
S1 S 0.1723(18) 0.11807(17) 0.5939(3) 0.0290(18) Uiso 1 1 d . . .
S2 S 0.6635(19) 0.11468(18) 0.5847(3) 0.0321(19) Uiso 1 1 d . . .
S3 S 0.096(2) 0.08539(17) 0.4484(3) 0.0297(19) Uiso 1 1 d . . .
S4 S 0.5999(19) 0.08849(17) 0.4509(3) 0.0267(17) Uiso 1 1 d . . .
S5 S 0.1048(16) 0.16029(15) 0.4476(3) 0.0186(16) Uiso 1 1 d . . .
S6 S 0.6092(18) 0.16032(18) 0.4556(3) 0.031(2) Uiso 1 1 d . . .
S7 S 0.4554(18) 0.29289(17) 0.6726(3) 0.0276(18) Uiso 1 1 d . . .
S8 S 0.5424(17) 0.20588(16) 0.3204(3) 0.0231(18) Uiso 1 1 d . . .
S9 S 0.040(2) 0.12087(18) 0.3418(3) 0.0288(18) Uiso 1 1 d . . .
S10 S 0.535(2) 0.12134(19) 0.3418(3) 0.033(2) Uiso 1 1 d . . .
S11 S 0.0436(18) 0.03376(18) 0.3236(3) 0.0318(19) Uiso 1 1 d . . .
S12 S 0.4602(17) 0.96471(17) 0.6828(3) 0.0272(18) Uiso 1 1 d . . .
S13 S 0.7629(12) 0.08168(17) 0.2498(3) 0.0338(18) Uiso 1 1 d . . .
S14 S 0.7602(13) 0.16023(18) 0.2492(4) 0.0354(18) Uiso 1 1 d . . .
S15 S 0.3685(13) 0.06058(19) 0.5512(3) 0.031(2) Uiso 1 1 d . . .
S16 S 0.9355(14) 0.0615(2) 0.5523(3) 0.035(3) Uiso 1 1 d . . .
S17 S 0.6212(15) 0.9818(2) 0.5659(3) 0.037(3) Uiso 1 1 d . . .
S18 S 0.8077(13) 0.01797(18) 0.4326(3) 0.026(2) Uiso 1 1 d . . .
S19 S 0.7559(13) 0.0350(2) 0.6684(4) 0.040(3) Uiso 1 1 d . . .
S20 S 0.1599(12) 0.0345(2) 0.6696(4) 0.035(3) Uiso 1 1 d . . .
S21 S 0.2629(11) 0.2285(2) 0.6726(3) 0.026(2) Uiso 1 1 d . . .
S22 S 0.6603(11) 0.2280(2) 0.6722(3) 0.028(2) Uiso 1 1 d . . .
S23 S 0.3921(11) 0.2273(2) 0.4410(3) 0.030(2) Uiso 1 1 d . . .
S24 S 0.7978(11) 0.2258(2) 0.4406(3) 0.028(2) Uiso 1 1 d . . .
S25 S 0.3580(12) 0.1844(2) 0.5599(3) 0.032(3) Uiso 1 1 d . . .
S26 S 0.9518(12) 0.1856(2) 0.5605(3) 0.031(2) Uiso 1 1 d . . .
S27 S 0.9262(13) 0.1563(2) 0.6817(3) 0.034(3) Uiso 1 1 d . . .
S28 S 0.5080(12) 0.1526(2) 0.6830(3) 0.031(2) Uiso 1 1 d . . .
Cl1 Cl 0.5000 0.0372(2) 0.7500 0.032(3) Uiso 1 2 d S . .
Cl2 Cl 0.0000 0.2259(2) 0.7500 0.034(3) Uiso 1 2 d S . .
Cl3 Cl 0.2420(12) 0.10236(16) 0.7423(3) 0.0295(17) Uiso 1 1 d . . .
 
_atom_site_U_iso_or_equiv_special_details
;
Additional 2 Cl atoms per formula unit are substituting in the S sites.

The high atomic displacement factors and relative differences between them 
are related to the highly disordered character of the mineral which shows
several atomic substitutions.
;
 
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 0.0445(13) 0.0592(11) 0.0409(9) -0.0033(7) 0.0033(16) 0.0067(16)
Pb2 0.0487(13) 0.0597(11) 0.0428(9) -0.0049(8) 0.0042(17) 0.0135(16)
Pb3 0.0454(13) 0.0492(11) 0.0773(12) -0.0146(9) 0.0059(18) -0.0009(15)
Pb4 0.0452(13) 0.0489(11) 0.0695(11) -0.0127(8) 0.0025(17) -0.0016(15)
Pb5 0.0497(14) 0.0498(11) 0.0715(12) 0.0202(8) 0.0126(19) -0.0011(16)
Pb6 0.0463(13) 0.0499(11) 0.0776(12) 0.0238(9) 0.008(2) -0.0033(16)
Pb7 0.0398(13) 0.0967(14) 0.0457(8) -0.0028(11) 0.0076(17) -0.0138(10)
Pb8 0.0378(11) 0.0541(9) 0.0396(7) -0.0007(8) 0.0072(16) -0.0054(8)
Pb9 0.0490(14) 0.0650(12) 0.0603(11) 0.0076(9) 0.0065(15) -0.0057(16)
Pb10 0.072(2) 0.0761(15) 0.1139(18) -0.0100(13) 0.041(2) -0.002(2)
Bi1 0.0355(11) 0.0406(9) 0.0411(8) -0.0070(6) 0.0093(12) -0.0058(11)
As1 0.031(3) 0.028(3) 0.054(3) -0.0007(17) 0.010(3) 0.006(3)
Bi2 0.0483(14) 0.0879(14) 0.0438(9) -0.0017(8) 0.0126(13) -0.0054(16)
As2 0.031(3) 0.017(2) 0.047(2) 0.0060(16) 0.023(3) 0.006(3)
Bi4 0.0565(15) 0.0787(13) 0.0536(10) -0.0107(9) 0.0057(15) -0.0104(14)
Bi6 0.0482(13) 0.0405(9) 0.0434(9) -0.0005(6) 0.0104(13) -0.0016(11)
Bi8 0.0524(13) 0.0598(11) 0.0454(9) 0.0066(8) -0.0031(13) 0.0025(12)
 
_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 S2 2.881(13) . ?
Pb1 S15 2.961(9) . ?
Pb1 S4 2.968(12) . ?
Pb1 S1 3.117(12) . ?
Pb2 S16 2.882(9) . ?
Pb2 S2 2.940(13) . ?
Pb2 S4 2.979(13) . ?
Pb2 S3 3.062(13) 1_655 ?
Pb2 S1 3.088(12) 1_655 ?
Pb2 S6 3.126(12) . ?
Pb3 S11 2.883(12) . ?
Pb3 S12 3.032(12) 5_666 ?
Pb3 S10 3.080(13) . ?
Pb3 S17 3.107(10) 5_666 ?
Pb3 S13 3.116(9) 2_655 ?
Pb3 S9 3.118(13) . ?
Pb4 S12 2.955(12) 5_666 ?
Pb4 S11 2.973(12) 1_655 ?
Pb4 S18 3.039(8) . ?
Pb4 S3 3.076(13) 1_655 ?
Pb4 S9 3.092(13) 1_655 ?
Pb5 S7 2.918(12) 7_556 ?
Pb5 S10 2.975(13) . ?
Pb5 S8 3.020(11) . ?
Pb5 S5 3.024(11) . ?
Pb5 S9 3.101(13) . ?
Pb5 S14 3.130(10) 2_655 ?
Pb6 S8 2.943(11) . ?
Pb6 S7 2.995(12) 7_656 ?
Pb6 S5 3.047(11) 1_655 ?
Pb6 S9 3.084(12) 1_655 ?
Pb6 S6 3.112(12) . ?
Pb7 Cl1 2.837(8) 1_565 ?
Pb7 S20 2.925(10) 2_666 ?
Pb7 S19 2.946(11) 1_565 ?
Pb7 S12 2.960(11) 2_656 ?
Pb7 S12 3.019(12) . ?
Pb8 Cl2 2.885(8) 7_556 ?
Pb8 S8 2.895(11) . ?
Pb8 S21 2.916(9) 8 ?
Pb8 S22 2.936(9) 7_656 ?
Pb8 S8 2.979(11) 2_655 ?
Pb8 S14 3.104(8) . ?
Pb9 S1 2.988(12) 1_655 ?
Pb9 Cl3 3.015(9) 1_655 ?
Pb9 S27 3.037(10) . ?
Pb9 S20 3.060(11) 1_655 ?
Pb9 S19 3.111(11) . ?
Pb10 S28 2.809(10) . ?
Pb10 Cl3 2.937(9) . ?
Pb10 S1 3.103(12) . ?
PB11 BI11 0.642(6) . ?
PB11 As11 1.163(10) . ?
PB11 S27 2.753(12) 2_656 ?
PB11 S28 2.932(12) 2_656 ?
PB11 Cl2 2.957(11) . ?
PB11 S27 3.017(13) 1_455 ?
PB11 S21 3.072(12) . ?
PB11 Bi3B 3.142(13) . ?
BI11 As11 0.545(7) . ?
BI11 S27 2.638(11) 2_656 ?
BI11 S28 2.711(11) 2_656 ?
BI11 Cl3 2.783(9) . ?
BI11 S27 2.923(12) 1_455 ?
BI11 S28 3.043(11) . ?
BI11 Bi3B 3.128(13) . ?
As11 Cl3 2.293(11) . ?
As11 S27 2.473(13) 2_656 ?
As11 S28 2.514(13) 2_656 ?
Bi1B Sn1A 0.495(11) 2 ?
Bi1B Bi1B 0.495(11) 2 ?
Bi1B S9 2.479(16) 2 ?
Bi1B S13 2.487(10) 2_655 ?
Bi1B S9 2.496(16) . ?
Bi1B S14 2.511(10) 2_655 ?
Bi1B S13 2.855(10) 1_455 ?
Bi1B S14 2.879(11) 1_455 ?
Bi1B Bi2B 3.596(7) 2_655 ?
Bi2B Sn2A 0.684(8) 2_655 ?
Bi2B Bi2B 0.684(8) 2_655 ?
Bi2B S10 2.490(13) 2_655 ?
Bi2B S10 2.511(14) . ?
Bi2B S14 2.559(10) . ?
Bi2B S13 2.585(10) . ?
Bi2B S14 3.088(10) 2_655 ?
Bi2B S13 3.114(10) 2_655 ?
Bi2B Bi1B 3.596(7) 2_655 ?
Bi1 S8 2.613(7) . ?
Bi1 S23 2.810(10) . ?
Bi1 S24 2.832(9) . ?
Bi1 S21 2.897(9) 7_556 ?
Bi1 S22 2.898(10) 7_656 ?
As1 S21 2.189(11) . ?
As1 S7 2.262(9) . ?
As1 S22 2.320(11) . ?
Bi2 S5 2.622(7) . ?
Bi2 S26 2.690(10) 1_455 ?
Bi2 S25 2.736(10) . ?
Bi2 S24 2.945(10) 1_455 ?
Bi2 S23 2.998(10) . ?
As2 S24 2.230(11) . ?
As2 S6 2.262(9) . ?
As2 S23 2.343(11) . ?
Bi3B S1 2.526(12) . ?
Bi3B S25 2.583(16) . ?
Bi3B S26 2.637(16) 1_455 ?
Bi3B S27 2.907(18) 1_455 ?
Bi3B S28 2.914(17) . ?
Bi3B S21 2.955(13) . ?
As3A S25 2.251(13) . ?
As3A S1 2.369(10) . ?
As3A S26 2.419(13) 1_455 ?
Bi4 S28 2.593(10) . ?
Bi4 S2 2.618(8) . ?
Bi4 S27 2.645(11) . ?
Bi4 S25 2.904(10) . ?
Bi4 S26 3.043(10) . ?
Bi4 S22 3.101(10) . ?
Bi5B S15 2.44(2) . ?
Bi5B S3 2.446(14) . ?
Bi5B S16 2.49(2) 1_455 ?
As5A S15 2.33(3) . ?
As5A S16 2.38(3) 1_455 ?
As5A S3 2.45(2) . ?
Bi6 S4 2.548(8) . ?
Bi6 S17 2.704(11) 5_666 ?
Bi6 S18 2.729(10) . ?
Bi6 S15 2.913(11) . ?
Bi6 S16 2.929(11) . ?
Bi7B S20 2.486(14) 1_655 ?
Bi7B S11 2.626(12) 5_656 ?
Bi7B S19 2.669(16) . ?
Bi7B S18 2.818(15) 5_756 ?
Bi7B S16 2.875(12) . ?
Bi7B S17 3.074(15) 1_545 ?
As7A S19 2.294(14) . ?
As7A S11 2.337(11) 5_656 ?
As7A S20 2.389(13) 1_655 ?
Bi8 S12 2.593(8) 1_545 ?
Bi8 S18 2.603(10) 5_656 ?
Bi8 S17 2.675(11) 1_545 ?
Bi8 S20 3.014(11) . ?
Bi8 S15 3.037(9) . ?
Bi8 S19 3.061(11) . ?
S1 Pb9 2.988(12) 1_455 ?
S1 Pb2 3.088(12) 1_455 ?
S3 Pb2 3.062(13) 1_455 ?
S3 Pb4 3.076(12) 1_455 ?
S5 Pb6 3.047(11) 1_455 ?
S7 Pb5 2.918(12) 7_556 ?
S7 Pb6 2.995(12) 7_656 ?
S8 Pb8 2.979(11) 2_655 ?
S9 Sn1A 2.479(16) 2 ?
S9 Bi1B 2.479(16) 2 ?
S9 Pb6 3.084(12) 1_455 ?
S9 Pb4 3.092(13) 1_455 ?
S10 Sn2A 2.490(13) 2_655 ?
S10 Bi2B 2.490(13) 2_655 ?
S11 As7A 2.337(11) 5_656 ?
S11 Bi7B 2.626(12) 5_656 ?
S11 Pb4 2.973(12) 1_455 ?
S12 Bi8 2.593(8) 1_565 ?
S12 Pb4 2.955(12) 5_666 ?
S12 Pb7 2.960(11) 2_656 ?
S12 Pb3 3.032(12) 5_666 ?
S13 Sn1A 2.487(10) 2_655 ?
S13 Bi1B 2.487(10) 2_655 ?
S13 Sn1A 2.855(10) 1_655 ?
S13 Bi1B 2.855(10) 1_655 ?
S13 Bi2B 3.114(10) 2_655 ?
S13 Pb3 3.116(9) 2_655 ?
S14 Sn1A 2.511(10) 2_655 ?
S14 Bi1B 2.511(10) 2_655 ?
S14 Sn1A 2.879(11) 1_655 ?
S14 Bi1B 2.879(11) 1_655 ?
S14 Bi2B 3.088(10) 2_655 ?
S14 Pb5 3.130(10) 2_655 ?
S16 As5A 2.38(3) 1_655 ?
S16 Bi5B 2.49(2) 1_655 ?
S17 Bi8 2.675(11) 1_565 ?
S17 Bi6 2.704(11) 5_666 ?
S17 Bi7B 3.074(15) 1_565 ?
S17 Pb3 3.107(10) 5_666 ?
S18 Bi8 2.603(10) 5_656 ?
S18 Bi7B 2.818(15) 5_756 ?
S19 Pb7 2.946(11) 1_545 ?
S20 As7A 2.389(13) 1_455 ?
S20 Bi7B 2.486(13) 1_455 ?
S20 Pb7 2.925(10) 2_646 ?
S20 Pb9 3.060(11) 1_455 ?
S21 Bi1 2.897(9) 7_556 ?
S21 Pb8 2.916(9) 8_456 ?
S22 Bi1 2.898(10) 7_656 ?
S22 Pb8 2.936(9) 7_656 ?
S24 Bi2 2.945(10) 1_655 ?
S26 As3A 2.419(13) 1_655 ?
S26 Bi3B 2.637(16) 1_655 ?
S26 Bi2 2.690(10) 1_655 ?
S27 As11 2.473(13) 2_656 ?
S27 BI11 2.638(11) 2_656 ?
S27 PB11 2.753(12) 2_656 ?
S27 Bi3B 2.907(18) 1_655 ?
S27 BI11 2.923(12) 1_655 ?
S27 PB11 3.017(13) 1_655 ?
S28 As11 2.514(13) 2_656 ?
S28 BI11 2.711(11) 2_656 ?
S28 PB11 2.932(12) 2_656 ?
Cl1 Pb7 2.837(8) 2_646 ?
Cl1 Pb7 2.837(8) 1_545 ?
Cl2 Pb8 2.885(8) 8_456 ?
Cl2 Pb8 2.885(8) 7_556 ?
Cl2 PB11 2.957(11) 2_556 ?
Cl3 Pb9 3.015(9) 1_455 ?

_geom_bond_special_details
;
The occurrence of irrelevant bonds is due to the
structural complexity of vurroite, which is characterized 
by mixed and/or partially occupied sites. These irrelevant bonds
are only fictitious values, which correspond to split sites.
;
 
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
S2 Pb1 S15 73.8(3) . . ?
S2 Pb1 S4 81.0(3) . . ?
S15 Pb1 S4 79.9(3) . . ?
S2 Pb1 S1 87.7(2) . . ?
S15 Pb1 S1 67.7(2) . . ?
S4 Pb1 S1 147.5(2) . . ?
S16 Pb2 S2 74.6(3) . . ?
S16 Pb2 S4 81.6(3) . . ?
S2 Pb2 S4 79.9(3) . . ?
S16 Pb2 S3 71.8(3) . 1_655 ?
S2 Pb2 S3 145.4(2) . 1_655 ?
S4 Pb2 S3 87.2(2) . 1_655 ?
S16 Pb2 S1 67.9(3) . 1_655 ?
S2 Pb2 S1 89.1(2) . 1_655 ?
S4 Pb2 S1 149.3(2) . 1_655 ?
S3 Pb2 S1 86.0(3) 1_655 1_655 ?
S16 Pb2 S6 142.7(3) . . ?
S2 Pb2 S6 83.8(3) . . ?
S4 Pb2 S6 64.7(3) . . ?
S3 Pb2 S6 119.3(3) 1_655 . ?
S1 Pb2 S6 142.7(2) 1_655 . ?
S11 Pb3 S12 90.0(2) . 5_666 ?
S11 Pb3 S10 145.3(2) . . ?
S12 Pb3 S10 81.1(3) 5_666 . ?
S11 Pb3 S17 80.0(3) . 5_666 ?
S12 Pb3 S17 74.8(2) 5_666 5_666 ?
S10 Pb3 S17 128.5(3) . 5_666 ?
S11 Pb3 S13 71.7(2) . 2_655 ?
S12 Pb3 S13 71.2(2) 5_666 2_655 ?
S10 Pb3 S13 73.7(2) . 2_655 ?
S17 Pb3 S13 135.1(2) 5_666 2_655 ?
S11 Pb3 S9 83.4(3) . . ?
S12 Pb3 S9 142.7(2) 5_666 . ?
S10 Pb3 S9 83.8(2) . . ?
S17 Pb3 S9 138.9(3) 5_666 . ?
S13 Pb3 S9 71.9(2) 2_655 . ?
S12 Pb4 S11 90.1(2) 5_666 1_655 ?
S12 Pb4 S18 75.2(2) 5_666 . ?
S11 Pb4 S18 80.4(3) 1_655 . ?
S12 Pb4 S3 154.1(2) 5_666 1_655 ?
S11 Pb4 S3 85.4(3) 1_655 1_655 ?
S18 Pb4 S3 78.9(2) . 1_655 ?
S12 Pb4 S9 140.0(2) 5_666 1_655 ?
S11 Pb4 S9 82.4(3) 1_655 1_655 ?
S18 Pb4 S9 140.6(3) . 1_655 ?
S3 Pb4 S9 64.6(3) 1_655 1_655 ?
S7 Pb5 S10 145.8(2) 7_556 . ?
S7 Pb5 S8 90.0(2) 7_556 . ?
S10 Pb5 S8 81.0(3) . . ?
S7 Pb5 S5 81.4(3) 7_556 . ?
S10 Pb5 S5 122.3(3) . . ?
S8 Pb5 S5 147.5(2) . . ?
S7 Pb5 S9 81.8(3) 7_556 . ?
S10 Pb5 S9 85.9(2) . . ?
S8 Pb5 S9 143.2(2) . . ?
S5 Pb5 S9 66.7(2) . . ?
S7 Pb5 S14 71.9(2) 7_556 2_655 ?
S10 Pb5 S14 74.0(2) . 2_655 ?
S8 Pb5 S14 71.3(2) . 2_655 ?
S5 Pb5 S14 133.4(3) . 2_655 ?
S9 Pb5 S14 72.1(2) . 2_655 ?
S8 Pb6 S7 89.5(2) . 7_656 ?
S8 Pb6 S5 150.2(2) . 1_655 ?
S7 Pb6 S5 79.9(3) 7_656 1_655 ?
S8 Pb6 S9 139.3(2) . 1_655 ?
S7 Pb6 S9 80.9(3) 7_656 1_655 ?
S5 Pb6 S9 66.7(2) 1_655 1_655 ?
S8 Pb6 S6 87.6(3) . . ?
S7 Pb6 S6 145.2(2) 7_656 . ?
S5 Pb6 S6 85.7(2) 1_655 . ?
S9 Pb6 S6 121.8(3) 1_655 . ?
Cl1 Pb7 S20 70.3(2) 1_565 2_666 ?
Cl1 Pb7 S19 70.0(2) 1_565 1_565 ?
S20 Pb7 S19 96.1(3) 2_666 1_565 ?
Cl1 Pb7 S12 81.0(2) 1_565 2_656 ?
S20 Pb7 S12 86.5(3) 2_666 2_656 ?
S19 Pb7 S12 147.9(3) 1_565 2_656 ?
Cl1 Pb7 S12 80.0(3) 1_565 . ?
S20 Pb7 S12 147.0(3) 2_666 . ?
S19 Pb7 S12 86.8(3) 1_565 . ?
S12 Pb7 S12 74.7(2) 2_656 . ?
Cl2 Pb8 S8 78.0(2) 7_556 . ?
Cl2 Pb8 S21 68.8(2) 7_556 8 ?
S8 Pb8 S21 145.9(3) . 8 ?
Cl2 Pb8 S22 68.5(2) 7_556 7_656 ?
S8 Pb8 S22 83.7(2) . 7_656 ?
S21 Pb8 S22 91.3(2) 8 7_656 ?
Cl2 Pb8 S8 76.7(2) 7_556 2_655 ?
S8 Pb8 S8 80.5(2) . 2_655 ?
S21 Pb8 S8 84.3(2) 8 2_655 ?
S22 Pb8 S8 144.0(3) 7_656 2_655 ?
Cl2 Pb8 S14 139.6(3) 7_556 . ?
S8 Pb8 S14 72.1(2) . . ?
S21 Pb8 S14 131.1(3) 8 . ?
S22 Pb8 S14 132.2(3) 7_656 . ?
S8 Pb8 S14 72.2(2) 2_655 . ?
S1 Pb9 Cl3 85.2(3) 1_655 1_655 ?
S1 Pb9 S27 78.4(3) 1_655 . ?
Cl3 Pb9 S27 77.7(2) 1_655 . ?
S1 Pb9 S20 91.6(3) 1_655 1_655 ?
Cl3 Pb9 S20 74.5(2) 1_655 1_655 ?
S27 Pb9 S20 151.2(3) . 1_655 ?
S1 Pb9 S19 139.6(3) 1_655 . ?
Cl3 Pb9 S19 117.8(2) 1_655 . ?
S27 Pb9 S19 136.0(3) . . ?
S20 Pb9 S19 66.4(2) 1_655 . ?
S28 Pb10 Cl3 80.9(3) . . ?
S28 Pb10 S1 78.9(3) . . ?
Cl3 Pb10 S1 84.5(3) . . ?
BI11 PB11 As11 10.5(8) . . ?
BI11 PB11 S27 73.0(8) . 2_656 ?
As11 PB11 S27 63.9(5) . 2_656 ?
BI11 PB11 S28 63.8(9) . 2_656 ?
As11 PB11 S28 57.9(5) . 2_656 ?
S27 PB11 S28 76.2(3) 2_656 2_656 ?
BI11 PB11 Cl2 143.4(10) . . ?
As11 PB11 Cl2 139.4(6) . . ?
S27 PB11 Cl2 80.2(3) 2_656 . ?
S28 PB11 Cl2 132.8(3) 2_656 . ?
BI11 PB11 S27 75.5(9) . 1_455 ?
As11 PB11 S27 79.9(5) . 1_455 ?
S27 PB11 S27 80.8(4) 2_656 1_455 ?
S28 PB11 S27 137.4(4) 2_656 1_455 ?
Cl2 PB11 S27 76.0(3) . 1_455 ?
BI11 PB11 S21 137.1(9) . . ?
As11 PB11 S21 147.4(6) . . ?
S27 PB11 S21 146.0(4) 2_656 . ?
S28 PB11 S21 126.7(3) 2_656 . ?
Cl2 PB11 S21 65.8(3) . . ?
S27 PB11 S21 91.5(3) 1_455 . ?
BI11 PB11 Bi3B 82.9(8) . . ?
As11 PB11 Bi3B 93.3(5) . . ?
S27 PB11 Bi3B 135.0(4) 2_656 . ?
S28 PB11 Bi3B 125.7(4) 2_656 . ?
Cl2 PB11 Bi3B 99.8(3) . . ?
S27 PB11 Bi3B 56.3(3) 1_455 . ?
S21 PB11 Bi3B 56.8(2) . . ?
As11 BI11 PB11 157.0(17) . . ?
As11 BI11 S27 66.6(11) . 2_656 ?
PB11 BI11 S27 93.5(9) . 2_656 ?
As11 BI11 S28 63.4(12) . 2_656 ?
PB11 BI11 S28 104.0(9) . 2_656 ?
S27 BI11 S28 82.0(3) 2_656 2_656 ?
As11 BI11 Cl3 23.4(10) . . ?
PB11 BI11 Cl3 175.2(10) . . ?
S27 BI11 Cl3 84.1(3) 2_656 . ?
S28 BI11 Cl3 79.9(3) 2_656 . ?
As11 BI11 S27 96.9(12) . 1_455 ?
PB11 BI11 S27 92.3(9) . 1_455 ?
S27 BI11 S27 84.5(3) 2_656 1_455 ?
S28 BI11 S27 159.4(3) 2_656 1_455 ?
Cl3 BI11 S27 83.3(3) . 1_455 ?
As11 BI11 S28 92.8(12) . . ?
PB11 BI11 S28 103.9(9) . . ?
S27 BI11 S28 157.0(3) 2_656 . ?
S28 BI11 S28 79.3(3) 2_656 . ?
Cl3 BI11 S28 79.5(3) . . ?
S27 BI11 S28 109.3(3) 1_455 . ?
As11 BI11 Bi3B 117.3(11) . . ?
PB11 BI11 Bi3B 85.3(8) . . ?
S27 BI11 Bi3B 141.6(4) 2_656 . ?
S28 BI11 Bi3B 135.5(4) 2_656 . ?
Cl3 BI11 Bi3B 93.8(2) . . ?
S27 BI11 Bi3B 57.3(3) 1_455 . ?
S28 BI11 Bi3B 56.3(3) . . ?
BI11 As11 PB11 12.4(9) . . ?
BI11 As11 Cl3 151.1(13) . . ?
PB11 As11 Cl3 163.1(6) . . ?
BI11 As11 S27 101.7(12) . 2_656 ?
PB11 As11 S27 91.1(5) . 2_656 ?
Cl3 As11 S27 99.3(4) . 2_656 ?
BI11 As11 S28 105.4(12) . 2_656 ?
PB11 As11 S28 99.1(6) . 2_656 ?
Cl3 As11 S28 94.3(4) . 2_656 ?
S27 As11 S28 89.5(4) 2_656 2_656 ?
Sn1A Bi1B Bi1B 0(3) 2 2 ?
Sn1A Bi1B S9 86(3) 2 2 ?
Bi1B Bi1B S9 86(3) 2 2 ?
Sn1A Bi1B S13 134.3(3) 2 2_655 ?
Bi1B Bi1B S13 134.3(3) 2 2_655 ?
S9 Bi1B S13 93.5(5) 2 2_655 ?
Sn1A Bi1B S9 82(3) 2 . ?
Bi1B Bi1B S9 82(3) 2 . ?
S9 Bi1B S9 168.6(3) 2 . ?
S13 Bi1B S9 94.6(5) 2_655 . ?
Sn1A Bi1B S14 134.4(3) 2 2_655 ?
Bi1B Bi1B S14 134.4(3) 2 2_655 ?
S9 Bi1B S14 93.8(5) 2 2_655 ?
S13 Bi1B S14 91.3(3) 2_655 2_655 ?
S9 Bi1B S14 94.1(5) . 2_655 ?
Sn1A Bi1B S13 38.6(2) 2 1_455 ?
Bi1B Bi1B S13 38.6(2) 2 1_455 ?
S9 Bi1B S13 86.4(5) 2 1_455 ?
S13 Bi1B S13 95.7(4) 2_655 1_455 ?
S9 Bi1B S13 84.8(5) . 1_455 ?
S14 Bi1B S13 172.9(3) 2_655 1_455 ?
Sn1A Bi1B S14 38.6(2) 2 1_455 ?
Bi1B Bi1B S14 38.6(2) 2 1_455 ?
S9 Bi1B S14 86.0(5) 2 1_455 ?
S13 Bi1B S14 172.9(3) 2_655 1_455 ?
S9 Bi1B S14 85.0(5) . 1_455 ?
S14 Bi1B S14 95.8(4) 2_655 1_455 ?
S13 Bi1B S14 77.1(3) 1_455 1_455 ?
Sn1A Bi1B Bi2B 179(4) 2 2_655 ?
Bi1B Bi1B Bi2B 179(4) 2 2_655 ?
S9 Bi1B Bi2B 94.6(6) 2 2_655 ?
S13 Bi1B Bi2B 46.0(2) 2_655 2_655 ?
S9 Bi1B Bi2B 96.8(6) . 2_655 ?
S14 Bi1B Bi2B 45.4(2) 2_655 2_655 ?
S13 Bi1B Bi2B 141.7(2) 1_455 2_655 ?
S14 Bi1B Bi2B 141.2(2) 1_455 2_655 ?
Sn2A Bi2B Bi2B 0.0(19) 2_655 2_655 ?
Sn2A Bi2B S10 83.9(19) 2_655 2_655 ?
Bi2B Bi2B S10 83.9(19) 2_655 2_655 ?
Sn2A Bi2B S10 80.4(19) 2_655 . ?
Bi2B Bi2B S10 80.4(19) 2_655 . ?
S10 Bi2B S10 164.28(19) 2_655 . ?
Sn2A Bi2B S14 136.0(2) 2_655 . ?
Bi2B Bi2B S14 136.0(2) 2_655 . ?
S10 Bi2B S14 93.4(5) 2_655 . ?
S10 Bi2B S14 97.6(5) . . ?
Sn2A Bi2B S13 136.0(2) 2_655 . ?
Bi2B Bi2B S13 136.0(2) 2_655 . ?
S10 Bi2B S13 94.1(5) 2_655 . ?
S10 Bi2B S13 97.5(5) . . ?
S14 Bi2B S13 88.0(3) . . ?
Sn2A Bi2B S14 35.18(19) 2_655 2_655 ?
Bi2B Bi2B S14 35.18(19) 2_655 2_655 ?
S10 Bi2B S14 85.6(4) 2_655 2_655 ?
S10 Bi2B S14 81.4(4) . 2_655 ?
S14 Bi2B S14 100.8(4) . 2_655 ?
S13 Bi2B S14 171.2(3) . 2_655 ?
Sn2A Bi2B S13 35.23(18) 2_655 2_655 ?
Bi2B Bi2B S13 35.23(18) 2_655 2_655 ?
S10 Bi2B S13 85.5(4) 2_655 2_655 ?
S10 Bi2B S13 81.9(4) . 2_655 ?
S14 Bi2B S13 171.2(3) . 2_655 ?
S13 Bi2B S13 100.8(4) . 2_655 ?
S14 Bi2B S13 70.4(2) 2_655 2_655 ?
Sn2A Bi2B Bi1B 180(2) 2_655 2_655 ?
Bi2B Bi2B Bi1B 180(2) 2_655 2_655 ?
S10 Bi2B Bi1B 95.8(6) 2_655 2_655 ?
S10 Bi2B Bi1B 100.0(6) . 2_655 ?
S14 Bi2B Bi1B 44.3(2) . 2_655 ?
S13 Bi2B Bi1B 43.8(2) . 2_655 ?
S14 Bi2B Bi1B 145.1(2) 2_655 2_655 ?
S13 Bi2B Bi1B 144.5(2) 2_655 2_655 ?
S8 Bi1 S23 89.6(3) . . ?
S8 Bi1 S24 86.7(3) . . ?
S23 Bi1 S24 74.1(2) . . ?
S8 Bi1 S21 91.6(3) . 7_556 ?
S23 Bi1 S21 82.3(3) . 7_556 ?
S24 Bi1 S21 156.3(3) . 7_556 ?
S8 Bi1 S22 89.7(3) . 7_656 ?
S23 Bi1 S22 156.8(3) . 7_656 ?
S24 Bi1 S22 82.7(3) . 7_656 ?
S21 Bi1 S22 121.0(2) 7_556 7_656 ?
S21 As1 S7 97.4(4) . . ?
S21 As1 S22 95.1(3) . . ?
S7 As1 S22 96.4(4) . . ?
S5 Bi2 S26 88.2(3) . 1_455 ?
S5 Bi2 S25 84.8(3) . . ?
S26 Bi2 S25 77.7(2) 1_455 . ?
S5 Bi2 S24 89.4(3) . 1_455 ?
S26 Bi2 S24 84.6(3) 1_455 1_455 ?
S25 Bi2 S24 161.5(3) . 1_455 ?
S5 Bi2 S23 87.7(3) . . ?
S26 Bi2 S23 161.3(3) 1_455 . ?
S25 Bi2 S23 83.8(3) . . ?
S24 Bi2 S23 113.6(2) 1_455 . ?
S24 As2 S6 99.5(4) . . ?
S24 As2 S23 96.0(3) . . ?
S6 As2 S23 100.4(4) . . ?
S1 Bi3B S25 88.9(5) . . ?
S1 Bi3B S26 89.2(5) . 1_455 ?
S25 Bi3B S26 81.4(4) . 1_455 ?
S1 Bi3B S27 88.7(5) . 1_455 ?
S25 Bi3B S27 162.0(6) . 1_455 ?
S26 Bi3B S27 80.8(5) 1_455 1_455 ?
S1 Bi3B S28 87.3(5) . . ?
S25 Bi3B S28 84.2(5) . . ?
S26 Bi3B S28 165.2(6) 1_455 . ?
S27 Bi3B S28 113.5(4) 1_455 . ?
S1 Bi3B S21 172.9(7) . . ?
S25 Bi3B S21 88.0(4) . . ?
S26 Bi3B S21 96.7(4) 1_455 . ?
S27 Bi3B S21 96.1(4) 1_455 . ?
S28 Bi3B S21 86.0(4) . . ?
S1 Bi3B BI11 106.8(4) . . ?
S25 Bi3B BI11 139.5(6) . . ?
S26 Bi3B BI11 134.3(6) 1_455 . ?
S27 Bi3B BI11 57.8(3) 1_455 . ?
S28 Bi3B BI11 60.4(3) . . ?
S21 Bi3B BI11 71.8(3) . . ?
S1 Bi3B PB11 118.5(4) . . ?
S25 Bi3B PB11 135.8(5) . . ?
S26 Bi3B PB11 128.8(5) 1_455 . ?
S27 Bi3B PB11 59.7(3) 1_455 . ?
S28 Bi3B PB11 65.0(3) . . ?
S21 Bi3B PB11 60.4(3) . . ?
BI11 Bi3B PB11 11.75(12) . . ?
S25 As3A S1 101.6(5) . . ?
S25 As3A S26 93.5(4) . 1_455 ?
S1 As3A S26 98.5(5) . 1_455 ?
S28 Bi4 S2 87.2(3) . . ?
S28 Bi4 S27 84.2(3) . . ?
S2 Bi4 S27 89.0(3) . . ?
S28 Bi4 S25 84.2(3) . . ?
S2 Bi4 S25 94.6(4) . . ?
S27 Bi4 S25 167.6(3) . . ?
S28 Bi4 S26 162.3(3) . . ?
S2 Bi4 S26 93.7(4) . . ?
S27 Bi4 S26 78.2(3) . . ?
S25 Bi4 S26 113.3(2) . . ?
S28 Bi4 S22 80.1(3) . . ?
S2 Bi4 S22 166.8(3) . . ?
S27 Bi4 S22 86.0(3) . . ?
S25 Bi4 S22 87.8(3) . . ?
S26 Bi4 S22 97.2(3) . . ?
S15 Bi5B S3 92.2(6) . . ?
S15 Bi5B S16 94.8(4) . 1_455 ?
S3 Bi5B S16 89.9(6) . 1_455 ?
S15 As5A S16 101.0(7) . 1_455 ?
S15 As5A S3 95.0(10) . . ?
S16 As5A S3 92.6(10) 1_455 . ?
S4 Bi6 S17 89.1(3) . 5_666 ?
S4 Bi6 S18 89.6(3) . . ?
S17 Bi6 S18 82.9(2) 5_666 . ?
S4 Bi6 S15 88.1(3) . . ?
S17 Bi6 S15 83.4(3) 5_666 . ?
S18 Bi6 S15 166.2(3) . . ?
S4 Bi6 S16 88.4(4) . . ?
S17 Bi6 S16 167.7(3) 5_666 . ?
S18 Bi6 S16 85.0(3) . . ?
S15 Bi6 S16 108.5(2) . . ?
S20 Bi7B S11 88.2(4) 1_655 5_656 ?
S20 Bi7B S19 81.8(4) 1_655 . ?
S11 Bi7B S19 83.9(5) 5_656 . ?
S20 Bi7B S18 88.6(5) 1_655 5_756 ?
S11 Bi7B S18 90.9(4) 5_656 5_756 ?
S19 Bi7B S18 169.1(5) . 5_756 ?
S20 Bi7B S16 85.9(4) 1_655 . ?
S11 Bi7B S16 171.6(5) 5_656 . ?
S19 Bi7B S16 89.3(4) . . ?
S18 Bi7B S16 94.9(4) 5_756 . ?
S20 Bi7B S17 161.9(6) 1_655 1_545 ?
S11 Bi7B S17 84.7(4) 5_656 1_545 ?
S19 Bi7B S17 80.9(4) . 1_545 ?
S18 Bi7B S17 108.2(3) 5_756 1_545 ?
S16 Bi7B S17 99.1(4) . 1_545 ?
S19 As7A S11 99.7(6) . 5_656 ?
S19 As7A S20 92.3(4) . 1_655 ?
S11 As7A S20 97.7(5) 5_656 1_655 ?
S12 Bi8 S18 89.5(3) 1_545 5_656 ?
S12 Bi8 S17 90.1(3) 1_545 1_545 ?
S18 Bi8 S17 85.9(3) 5_656 1_545 ?
S12 Bi8 S20 91.6(3) 1_545 . ?
S18 Bi8 S20 82.3(3) 5_656 . ?
S17 Bi8 S20 168.1(3) 1_545 . ?
S12 Bi8 S15 175.6(4) 1_545 . ?
S18 Bi8 S15 87.6(3) 5_656 . ?
S17 Bi8 S15 93.0(3) 1_545 . ?
S20 Bi8 S15 84.7(3) . . ?
S12 Bi8 S19 92.5(4) 1_545 . ?
S18 Bi8 S19 166.8(3) 5_656 . ?
S17 Bi8 S19 81.1(3) 1_545 . ?
S20 Bi8 S19 110.6(2) . . ?
S15 Bi8 S19 91.0(3) . . ?
As3A S1 Bi3B 9.6(2) . . ?
As3A S1 Pb9 107.4(4) . 1_455 ?
Bi3B S1 Pb9 99.4(4) . 1_455 ?
As3A S1 Pb2 99.9(4) . 1_455 ?
Bi3B S1 Pb2 105.5(5) . 1_455 ?
Pb9 S1 Pb2 89.3(4) 1_455 1_455 ?
As3A S1 Pb10 101.7(4) . . ?
Bi3B S1 Pb10 96.0(4) . . ?
Pb9 S1 Pb10 84.8(2) 1_455 . ?
Pb2 S1 Pb10 158.4(3) 1_455 . ?
As3A S1 Pb1 95.4(4) . . ?
Bi3B S1 Pb1 103.4(5) . . ?
Pb9 S1 Pb1 157.2(3) 1_455 . ?
Pb2 S1 Pb1 85.7(2) 1_455 . ?
Pb10 S1 Pb1 91.8(4) . . ?
Bi4 S2 Pb1 96.8(4) . . ?
Bi4 S2 Pb2 99.1(4) . . ?
Pb1 S2 Pb2 91.0(2) . . ?
As5A S3 Bi5B 4.1(6) . . ?
As5A S3 Pb2 94.1(7) . 1_455 ?
Bi5B S3 Pb2 97.2(5) . 1_455 ?
As5A S3 Pb4 107.6(8) . 1_455 ?
Bi5B S3 Pb4 104.7(5) . 1_455 ?
Pb2 S3 Pb4 92.4(4) 1_455 1_455 ?
Bi6 S4 Pb1 99.0(3) . . ?
Bi6 S4 Pb2 97.3(3) . . ?
Pb1 S4 Pb2 88.5(2) . . ?
Bi2 S5 Pb5 105.9(3) . . ?
Bi2 S5 Pb6 101.9(3) . 1_455 ?
Pb5 S5 Pb6 87.84(19) . 1_455 ?
As2 S6 Pb6 99.2(4) . . ?
As2 S6 Pb2 112.5(4) . . ?
Pb6 S6 Pb2 89.9(4) . . ?
As1 S7 Pb5 109.6(4) . 7_556 ?
As1 S7 Pb6 108.7(4) . 7_656 ?
Pb5 S7 Pb6 90.8(2) 7_556 7_656 ?
Bi1 S8 Pb8 93.7(3) . . ?
Bi1 S8 Pb6 105.5(3) . . ?
Pb8 S8 Pb6 92.1(4) . . ?
Bi1 S8 Pb8 91.8(3) . 2_655 ?
Pb8 S8 Pb8 85.6(2) . 2_655 ?
Pb6 S8 Pb8 162.7(3) . 2_655 ?
Bi1 S8 Pb5 104.6(3) . . ?
Pb8 S8 Pb5 160.8(3) . . ?
Pb6 S8 Pb5 88.5(2) . . ?
Pb8 S8 Pb5 88.1(4) 2_655 . ?
Sn1A S9 Bi1B 0.0(3) 2 2 ?
Sn1A S9 Bi1B 11.4(3) 2 . ?
Bi1B S9 Bi1B 11.4(3) 2 . ?
Sn1A S9 Pb6 100.6(4) 2 1_455 ?
Bi1B S9 Pb6 100.6(4) 2 1_455 ?
Bi1B S9 Pb6 108.4(4) . 1_455 ?
Sn1A S9 Pb4 99.2(4) 2 1_455 ?
Bi1B S9 Pb4 99.2(4) 2 1_455 ?
Bi1B S9 Pb4 106.8(4) . 1_455 ?
Pb6 S9 Pb4 91.3(4) 1_455 1_455 ?
Sn1A S9 Pb5 105.5(4) 2 . ?
Bi1B S9 Pb5 105.5(4) 2 . ?
Bi1B S9 Pb5 97.4(4) . . ?
Pb6 S9 Pb5 85.8(2) 1_455 . ?
Pb4 S9 Pb5 155.2(3) 1_455 . ?
Sn1A S9 Pb3 104.5(4) 2 . ?
Bi1B S9 Pb3 104.5(4) 2 . ?
Bi1B S9 Pb3 96.6(4) . . ?
Pb6 S9 Pb3 154.9(3) 1_455 . ?
Pb4 S9 Pb3 83.5(2) 1_455 . ?
Pb5 S9 Pb3 88.7(4) . . ?
Sn2A S10 Bi2B 0.0(3) 2_655 2_655 ?
Sn2A S10 Bi2B 15.72(19) 2_655 . ?
Bi2B S10 Bi2B 15.72(19) 2_655 . ?
Sn2A S10 Pb5 98.9(4) 2_655 . ?
Bi2B S10 Pb5 98.9(4) 2_655 . ?
Bi2B S10 Pb5 109.6(4) . . ?
Sn2A S10 Pb3 97.5(4) 2_655 . ?
Bi2B S10 Pb3 97.5(4) 2_655 . ?
Bi2B S10 Pb3 108.0(4) . . ?
Pb5 S10 Pb3 91.7(4) . . ?
As7A S11 Bi7B 9.1(3) 5_656 5_656 ?
As7A S11 Pb3 106.4(4) 5_656 . ?
Bi7B S11 Pb3 104.1(4) 5_656 . ?
As7A S11 Pb4 105.6(5) 5_656 1_455 ?
Bi7B S11 Pb4 96.8(4) 5_656 1_455 ?
Pb3 S11 Pb4 89.9(2) . 1_455 ?
Bi8 S12 Pb4 98.8(3) 1_565 5_666 ?
Bi8 S12 Pb7 93.1(3) 1_565 2_656 ?
Pb4 S12 Pb7 93.5(4) 5_666 2_656 ?
Bi8 S12 Pb7 92.6(3) 1_565 . ?
Pb4 S12 Pb7 168.5(3) 5_666 . ?
Pb7 S12 Pb7 83.9(2) 2_656 . ?
Bi8 S12 Pb3 99.3(3) 1_565 5_666 ?
Pb4 S12 Pb3 90.1(2) 5_666 5_666 ?
Pb7 S12 Pb3 166.5(3) 2_656 5_666 ?
Pb7 S12 Pb3 90.1(4) . 5_666 ?
Sn1A S13 Bi1B 0.0(7) 2_655 2_655 ?
Sn1A S13 Bi2B 90.3(3) 2_655 . ?
Bi1B S13 Bi2B 90.3(3) 2_655 . ?
Sn1A S13 Sn1A 7.13(17) 2_655 1_655 ?
Bi1B S13 Sn1A 7.13(17) 2_655 1_655 ?
Bi2B S13 Sn1A 97.4(3) . 1_655 ?
Sn1A S13 Bi1B 7.13(17) 2_655 1_655 ?
Bi1B S13 Bi1B 7.13(17) 2_655 1_655 ?
Bi2B S13 Bi1B 97.4(3) . 1_655 ?
Sn1A S13 Bi1B 0.0(6) 1_655 1_655 ?
Sn1A S13 Bi2B 99.1(3) 2_655 2_655 ?
Bi1B S13 Bi2B 99.1(3) 2_655 2_655 ?
Bi2B S13 Bi2B 8.78(12) . 2_655 ?
Sn1A S13 Bi2B 106.2(3) 1_655 2_655 ?
Bi1B S13 Bi2B 106.2(3) 1_655 2_655 ?
Sn1A S13 Pb3 96.9(4) 2_655 2_655 ?
Bi1B S13 Pb3 96.9(4) 2_655 2_655 ?
Bi2B S13 Pb3 94.6(4) . 2_655 ?
Sn1A S13 Pb3 96.1(4) 1_655 2_655 ?
Bi1B S13 Pb3 96.1(4) 1_655 2_655 ?
Bi2B S13 Pb3 93.4(3) 2_655 2_655 ?
Sn1A S14 Bi1B 0.0(7) 2_655 2_655 ?
Sn1A S14 Bi2B 90.4(3) 2_655 . ?
Bi1B S14 Bi2B 90.4(3) 2_655 . ?
Sn1A S14 Sn1A 7.06(17) 2_655 1_655 ?
Bi1B S14 Sn1A 7.06(17) 2_655 1_655 ?
Bi2B S14 Sn1A 97.4(3) . 1_655 ?
Sn1A S14 Bi1B 7.06(17) 2_655 1_655 ?
Bi1B S14 Bi1B 7.06(17) 2_655 1_655 ?
Bi2B S14 Bi1B 97.4(3) . 1_655 ?
Sn1A S14 Bi1B 0.0(6) 1_655 1_655 ?
Sn1A S14 Bi2B 99.2(3) 2_655 2_655 ?
Bi1B S14 Bi2B 99.2(3) 2_655 2_655 ?
Bi2B S14 Bi2B 8.86(12) . 2_655 ?
Sn1A S14 Bi2B 106.3(3) 1_655 2_655 ?
Bi1B S14 Bi2B 106.3(3) 1_655 2_655 ?
Sn1A S14 Pb8 139.0(4) 2_655 . ?
Bi1B S14 Pb8 139.0(4) 2_655 . ?
Bi2B S14 Pb8 130.6(4) . . ?
Sn1A S14 Pb8 132.0(4) 1_655 . ?
Bi1B S14 Pb8 132.0(4) 1_655 . ?
Bi2B S14 Pb8 121.7(3) 2_655 . ?
Sn1A S14 Pb5 96.4(4) 2_655 2_655 ?
Bi1B S14 Pb5 96.4(4) 2_655 2_655 ?
Bi2B S14 Pb5 93.6(4) . 2_655 ?
Sn1A S14 Pb5 95.7(4) 1_655 2_655 ?
Bi1B S14 Pb5 95.7(4) 1_655 2_655 ?
Bi2B S14 Pb5 92.5(3) 2_655 2_655 ?
Pb8 S14 Pb5 84.0(2) . 2_655 ?
As5A S15 Bi5B 3.2(10) . . ?
As5A S15 Bi6 105.4(7) . . ?
Bi5B S15 Bi6 102.2(5) . . ?
As5A S15 Pb1 100.6(6) . . ?
Bi5B S15 Pb1 101.2(4) . . ?
Bi6 S15 Pb1 91.4(3) . . ?
As5A S15 Bi8 97.6(6) . . ?
Bi5B S15 Bi8 97.4(4) . . ?
Bi6 S15 Bi8 89.9(3) . . ?
Pb1 S15 Bi8 160.6(4) . . ?
As5A S16 Bi5B 3.1(10) 1_655 1_655 ?
As5A S16 Bi7B 92.9(6) 1_655 . ?
Bi5B S16 Bi7B 92.6(5) 1_655 . ?
As5A S16 Pb2 100.4(6) 1_655 . ?
Bi5B S16 Pb2 100.8(4) 1_655 . ?
Bi7B S16 Pb2 166.6(5) . . ?
As5A S16 Bi6 104.1(7) 1_655 . ?
Bi5B S16 Bi6 101.0(5) 1_655 . ?
Bi7B S16 Bi6 87.4(3) . . ?
Pb2 S16 Bi6 91.4(3) . . ?
Bi8 S17 Bi6 94.6(4) 1_565 5_666 ?
Bi8 S17 Bi7B 98.8(4) 1_565 1_565 ?
Bi6 S17 Bi7B 163.0(5) 5_666 1_565 ?
Bi8 S17 Pb3 95.7(3) 1_565 5_666 ?
Bi6 S17 Pb3 99.7(3) 5_666 5_666 ?
Bi7B S17 Pb3 89.4(3) 1_565 5_666 ?
Bi8 S18 Bi6 95.7(4) 5_656 . ?
Bi8 S18 Bi7B 95.6(3) 5_656 5_756 ?
Bi6 S18 Bi7B 163.9(4) . 5_756 ?
Bi8 S18 Pb4 96.4(3) 5_656 . ?
Bi6 S18 Pb4 98.7(3) . . ?
Bi7B S18 Pb4 91.4(3) 5_756 . ?
As7A S19 Bi7B 7.3(2) . . ?
As7A S19 Pb7 97.7(4) . 1_545 ?
Bi7B S19 Pb7 104.7(4) . 1_545 ?
As7A S19 Bi8 100.9(4) . . ?
Bi7B S19 Bi8 99.3(4) . . ?
Pb7 S19 Bi8 85.2(3) 1_545 . ?
As7A S19 Pb9 89.8(4) . . ?
Bi7B S19 Pb9 86.5(4) . . ?
Pb7 S19 Pb9 132.4(4) 1_545 . ?
Bi8 S19 Pb9 139.3(4) . . ?
As7A S20 Bi7B 11.3(3) 1_455 1_455 ?
As7A S20 Pb7 99.4(4) 1_455 2_646 ?
Bi7B S20 Pb7 106.1(4) 1_455 2_646 ?
As7A S20 Bi8 102.1(4) 1_455 . ?
Bi7B S20 Bi8 93.4(4) 1_455 . ?
Pb7 S20 Bi8 85.7(3) 2_646 . ?
As7A S20 Pb9 89.3(4) 1_455 1_455 ?
Bi7B S20 Pb9 90.9(4) 1_455 1_455 ?
Pb7 S20 Pb9 134.0(3) 2_646 1_455 ?
Bi8 S20 Pb9 136.7(4) . 1_455 ?
As1 S21 Bi1 106.9(4) . 7_556 ?
As1 S21 Pb8 101.8(4) . 8_456 ?
Bi1 S21 Pb8 87.6(3) 7_556 8_456 ?
As1 S21 Bi3B 107.1(4) . . ?
Bi1 S21 Bi3B 87.8(4) 7_556 . ?
Pb8 S21 Bi3B 150.8(4) 8_456 . ?
As1 S21 PB11 143.3(4) . . ?
Bi1 S21 PB11 107.7(3) 7_556 . ?
Pb8 S21 PB11 91.4(3) 8_456 . ?
Bi3B S21 PB11 62.8(3) . . ?
As1 S22 Bi1 109.5(4) . 7_656 ?
As1 S22 Pb8 101.0(3) . 7_656 ?
Bi1 S22 Pb8 87.2(3) 7_656 7_656 ?
As1 S22 Bi4 102.2(3) . . ?
Bi1 S22 Bi4 86.3(2) 7_656 . ?
Pb8 S22 Bi4 156.8(4) 7_656 . ?
As2 S23 Bi1 94.0(3) . . ?
As2 S23 Bi2 106.0(3) . . ?
Bi1 S23 Bi2 159.9(4) . . ?
As2 S24 Bi1 95.9(4) . . ?
As2 S24 Bi2 104.3(3) . 1_655 ?
Bi1 S24 Bi2 159.1(4) . 1_655 ?
As3A S25 Bi3B 6.8(3) . . ?
As3A S25 Bi2 95.6(4) . . ?
Bi3B S25 Bi2 99.7(4) . . ?
As3A S25 Bi4 100.8(4) . . ?
Bi3B S25 Bi4 96.0(4) . . ?
Bi2 S25 Bi4 162.1(4) . . ?
As3A S26 Bi3B 8.6(3) 1_655 1_655 ?
As3A S26 Bi2 92.9(4) 1_655 1_655 ?
Bi3B S26 Bi2 99.5(4) 1_655 1_655 ?
As3A S26 Bi4 106.0(4) 1_655 . ?
Bi3B S26 Bi4 98.8(4) 1_655 . ?
Bi2 S26 Bi4 160.7(4) 1_655 . ?
As11 S27 BI11 11.68(17) 2_656 2_656 ?
As11 S27 Bi4 91.6(4) 2_656 . ?
BI11 S27 Bi4 92.2(4) 2_656 . ?
As11 S27 PB11 25.0(2) 2_656 2_656 ?
BI11 S27 PB11 13.45(13) 2_656 2_656 ?
Bi4 S27 PB11 89.9(4) . 2_656 ?
As11 S27 Bi3B 162.0(5) 2_656 1_655 ?
BI11 S27 Bi3B 152.7(5) 2_656 1_655 ?
Bi4 S27 Bi3B 102.1(4) . 1_655 ?
PB11 S27 Bi3B 141.7(5) 2_656 1_655 ?
As11 S27 BI11 98.4(4) 2_656 1_655 ?
BI11 S27 BI11 93.9(3) 2_656 1_655 ?
Bi4 S27 BI11 158.7(4) . 1_655 ?
PB11 S27 BI11 91.3(3) 2_656 1_655 ?
Bi3B S27 BI11 64.9(4) 1_655 1_655 ?
As11 S27 PB11 98.2(4) 2_656 1_655 ?
BI11 S27 PB11 91.5(3) 2_656 1_655 ?
Bi4 S27 PB11 147.3(4) . 1_655 ?
PB11 S27 PB11 86.3(4) 2_656 1_655 ?
Bi3B S27 PB11 64.0(4) 1_655 1_655 ?
BI11 S27 PB11 12.27(12) 1_655 1_655 ?
As11 S27 Pb9 98.7(4) 2_656 . ?
BI11 S27 Pb9 110.0(4) 2_656 . ?
Bi4 S27 Pb9 100.5(3) . . ?
PB11 S27 Pb9 123.4(4) 2_656 . ?
Bi3B S27 Pb9 90.3(3) 1_655 . ?
BI11 S27 Pb9 96.5(3) 1_655 . ?
PB11 S27 Pb9 108.6(4) 1_655 . ?
As11 S28 Bi4 91.9(4) 2_656 . ?
As11 S28 BI11 11.18(18) 2_656 2_656 ?
Bi4 S28 BI11 91.7(3) . 2_656 ?
As11 S28 Pb10 101.1(4) 2_656 . ?
Bi4 S28 Pb10 105.9(3) . . ?
BI11 S28 Pb10 111.9(4) 2_656 . ?
As11 S28 Bi3B 160.2(5) 2_656 . ?
Bi4 S28 Bi3B 95.5(4) . . ?
BI11 S28 Bi3B 149.6(4) 2_656 . ?
Pb10 S28 Bi3B 94.4(3) . . ?
As11 S28 PB11 23.1(2) 2_656 2_656 ?
Bi4 S28 PB11 87.1(3) . 2_656 ?
BI11 S28 PB11 12.26(13) 2_656 2_656 ?
Pb10 S28 PB11 124.1(4) . 2_656 ?
Bi3B S28 PB11 139.1(4) . 2_656 ?
As11 S28 BI11 102.3(4) 2_656 . ?
Bi4 S28 BI11 149.9(4) . . ?
BI11 S28 BI11 97.3(3) 2_656 . ?
Pb10 S28 BI11 97.3(3) . . ?
Bi3B S28 BI11 63.3(3) . . ?
PB11 S28 BI11 95.6(3) 2_656 . ?
Pb7 Cl1 Pb7 89.6(3) 2_646 1_545 ?
Pb8 Cl2 Pb8 87.6(3) 8_456 7_556 ?
Pb8 Cl2 PB11 94.38(14) 8_456 . ?
Pb8 Cl2 PB11 176.5(2) 7_556 . ?
Pb8 Cl2 PB11 176.5(2) 8_456 2_556 ?
Pb8 Cl2 PB11 94.38(14) 7_556 2_556 ?
PB11 Cl2 PB11 83.8(4) . 2_556 ?
As11 Cl3 BI11 5.4(2) . . ?
As11 Cl3 Pb10 104.2(4) . . ?
BI11 Cl3 Pb10 100.4(3) . . ?
As11 Cl3 Pb9 104.1(3) . 1_455 ?
BI11 Cl3 Pb9 100.1(3) . 1_455 ?
Pb10 Cl3 Pb9 87.3(2) . 1_455 ?

_geom_angle_special_details
;
The occurrence of irrelevant angles is due to the
structural complexity of vurroite, which is characterized 
by mixed and/or partially occupied sites. These irrelevant angles
are only fictitious values, which correspond to split sites.
;
_diffrn_measured_fraction_theta_max    0.879
_diffrn_reflns_theta_full              31.71
_diffrn_measured_fraction_theta_full   0.879
_refine_diff_density_max    3.832
_refine_diff_density_min   -3.181
_refine_diff_density_rms    0.423