 
data_Pb2TiOF(SeO3)Cl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cl F O7 Pb2 Se2 Ti' 
_chemical_formula_weight          786.65 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ti'  'Ti'   0.2776   0.4457 
 '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' 
 'Pb'  'Pb'  -3.3944  10.1111 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    8.2863(5) 
_cell_length_b                    5.3781(2) 
_cell_length_c                    10.7167(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.191(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      445.29(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used   2489
_cell_measurement_theta_min     3.7810
_cell_measurement_theta_max     25.6146
 
_exptl_crystal_description        rodlike 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.17 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.867 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              672 
_exptl_absorpt_coefficient_mu     47.087 
_exptl_absorpt_correction_type   'multi-scan'
_exptl_absorpt_correction_T_min     0.49186
_exptl_absorpt_correction_T_max      1.00000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2899 
_diffrn_reflns_av_R_equivalents   0.0334 
_diffrn_reflns_av_sigmaI/netI     0.0478 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          3.87 
_diffrn_reflns_theta_max          25.67 
_reflns_number_total              1603 
_reflns_number_gt                 1562 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0134(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.011(13) 
_refine_ls_number_reflns          1603 
_refine_ls_number_parameters      128 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.0342 
_refine_ls_R_factor_gt            0.0330 
_refine_ls_wR_factor_ref          0.0756 
_refine_ls_wR_factor_gt           0.0750 
_refine_ls_goodness_of_fit_ref    1.055 
_refine_ls_restrained_S_all       1.054 
_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 0.83133(6) 0.94026(12) 0.81259(5) 0.0184(2) Uani 1 1 d . . . 
Pb2 Pb 0.29011(6) 0.98169(8) 0.50628(5) 0.01505(18) Uani 1 1 d . . . 
Ti1 Ti 0.6529(2) 0.4764(5) 1.0432(2) 0.0075(4) Uani 1 1 d . . . 
Se1 Se 1.12565(14) 0.4756(3) 0.80839(11) 0.0087(3) Uani 1 1 d . . . 
Se2 Se 0.50901(14) 0.4851(3) 0.72164(11) 0.0097(3) Uani 1 1 d . . . 
Cl1 Cl 0.8781(4) 1.0011(7) 0.5494(4) 0.0214(7) Uani 1 1 d . . . 
O1 O 1.1665(11) 0.7003(18) 0.9305(10) 0.011(2) Uani 1 1 d . . . 
O2 O 1.1232(13) 0.2121(19) 0.8965(11) 0.015(2) Uani 1 1 d U . . 
O3 O 0.9120(11) 0.5288(18) 0.7333(9) 0.015(2) Uani 1 1 d . . . 
O4 O 0.5591(13) 0.711(2) 0.6300(13) 0.016(2) Uani 1 1 d . . . 
O5 O 0.5786(15) 0.234(2) 0.6621(12) 0.020(3) Uani 1 1 d . . . 
O6 O 0.6761(12) 0.545(2) 0.8686(10) 0.019(2) Uani 1 1 d . . . 
O7 O 0.4726(12) 0.2795(17) 0.9675(9) 0.013(2) Uani 1 1 d . . . 
F1 F 0.6780(10) 0.432(2) 1.2241(8) 0.0230(19) Uani 1 1 d . . . 
 
 
_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 O3 2.545(10) . ? 
Pb1 O5 2.652(12) 1_565 ? 
Pb1 O6 2.661(11) . ? 
Pb1 O2 2.688(10) 1_565 ? 
Pb1 O4 2.692(12) . ? 
Pb1 O1 2.905(10) . ? 
Pb1 Cl1 3.000(4) . ? 
Pb2 O3 2.520(9) 2_656 ? 
Pb2 O4 2.556(12) 2_656 ? 
Pb2 O4 2.591(10) . ? 
Pb2 O5 2.730(11) 1_565 ? 
Pb2 O5 2.764(11) 2_656 ? 
Pb2 F1 2.818(8) 2_657 ? 
Pb2 Cl1 2.895(4) 2_646 ? 
Pb2 Cl1 3.082(4) 2_656 ? 
Ti1 O7 1.770(9) . ? 
Ti1 F1 1.889(8) . ? 
Ti1 O7 1.915(9) 2_657 ? 
Ti1 O6 1.984(10) . ? 
Ti1 O1 2.054(9) 2_747 ? 
Ti1 O2 2.145(10) 2_757 ? 
Se1 O3 1.683(9) . ? 
Se1 O2 1.707(10) . ? 
Se1 O1 1.722(10) . ? 
Se2 O5 1.683(12) . ? 
Se2 O4 1.705(11) . ? 
Se2 O6 1.711(10) . ? 
Cl1 Pb2 2.895(4) 2_656 ? 
Cl1 Pb2 3.082(4) 2_646 ? 
O1 Ti1 2.054(9) 2_757 ? 
O2 Ti1 2.145(10) 2_747 ? 
O2 Pb1 2.688(10) 1_545 ? 
O3 Pb2 2.520(9) 2_646 ? 
O4 Pb2 2.556(12) 2_646 ? 
O5 Pb1 2.652(12) 1_545 ? 
O5 Pb2 2.730(11) 1_545 ? 
O7 Ti1 1.915(9) 2_647 ? 
 
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 
O3 Pb1 O5 124.0(3) . 1_565 ? 
O3 Pb1 O6 65.7(3) . . ? 
O5 Pb1 O6 105.8(3) 1_565 . ? 
O3 Pb1 O2 105.8(3) . 1_565 ? 
O5 Pb1 O2 107.3(3) 1_565 1_565 ? 
O6 Pb1 O2 143.9(3) . 1_565 ? 
O3 Pb1 O4 67.1(3) . . ? 
O5 Pb1 O4 63.9(3) 1_565 . ? 
O6 Pb1 O4 56.8(3) . . ? 
O2 Pb1 O4 155.3(3) 1_565 . ? 
O3 Pb1 O1 55.5(3) . . ? 
O5 Pb1 O1 161.7(3) 1_565 . ? 
O6 Pb1 O1 90.7(3) . . ? 
O2 Pb1 O1 59.5(3) 1_565 . ? 
O4 Pb1 O1 122.1(3) . . ? 
O3 Pb1 Cl1 69.0(2) . . ? 
O5 Pb1 Cl1 72.9(3) 1_565 . ? 
O6 Pb1 Cl1 122.4(2) . . ? 
O2 Pb1 Cl1 81.3(2) 1_565 . ? 
O4 Pb1 Cl1 74.1(3) . . ? 
O1 Pb1 Cl1 91.7(2) . . ? 
O3 Pb2 O4 69.6(3) 2_656 2_656 ? 
O3 Pb2 O4 135.2(4) 2_656 . ? 
O4 Pb2 O4 93.2(3) 2_656 . ? 
O3 Pb2 O5 133.3(3) 2_656 1_565 ? 
O4 Pb2 O5 67.0(3) 2_656 1_565 ? 
O4 Pb2 O5 64.2(3) . 1_565 ? 
O3 Pb2 O5 69.9(3) 2_656 2_656 ? 
O4 Pb2 O5 58.0(3) 2_656 2_656 ? 
O4 Pb2 O5 66.0(4) . 2_656 ? 
O5 Pb2 O5 100.1(2) 1_565 2_656 ? 
O3 Pb2 F1 146.7(2) 2_656 2_657 ? 
O4 Pb2 F1 138.4(3) 2_656 2_657 ? 
O4 Pb2 F1 71.2(3) . 2_657 ? 
O5 Pb2 F1 71.5(3) 1_565 2_657 ? 
O5 Pb2 F1 135.3(3) 2_656 2_657 ? 
O3 Pb2 Cl1 77.7(2) 2_656 2_646 ? 
O4 Pb2 Cl1 127.7(3) 2_656 2_646 ? 
O4 Pb2 Cl1 82.2(3) . 2_646 ? 
O5 Pb2 Cl1 145.0(3) 1_565 2_646 ? 
O5 Pb2 Cl1 73.0(3) 2_656 2_646 ? 
F1 Pb2 Cl1 89.2(2) 2_657 2_646 ? 
O3 Pb2 Cl1 67.9(2) 2_656 2_656 ? 
O4 Pb2 Cl1 74.5(2) 2_656 2_656 ? 
O4 Pb2 Cl1 148.6(3) . 2_656 ? 
O5 Pb2 Cl1 84.5(3) 1_565 2_656 ? 
O5 Pb2 Cl1 124.6(2) 2_656 2_656 ? 
F1 Pb2 Cl1 98.8(2) 2_657 2_656 ? 
Cl1 Pb2 Cl1 128.25(12) 2_646 2_656 ? 
O7 Ti1 F1 99.0(4) . . ? 
O7 Ti1 O7 97.58(16) . 2_657 ? 
F1 Ti1 O7 91.4(4) . 2_657 ? 
O7 Ti1 O6 91.9(4) . . ? 
F1 Ti1 O6 168.3(4) . . ? 
O7 Ti1 O6 91.2(4) 2_657 . ? 
O7 Ti1 O1 94.7(4) . 2_747 ? 
F1 Ti1 O1 87.9(4) . 2_747 ? 
O7 Ti1 O1 167.6(4) 2_657 2_747 ? 
O6 Ti1 O1 87.2(4) . 2_747 ? 
O7 Ti1 O2 170.5(4) . 2_757 ? 
F1 Ti1 O2 90.2(4) . 2_757 ? 
O7 Ti1 O2 84.6(4) 2_657 2_757 ? 
O6 Ti1 O2 78.8(4) . 2_757 ? 
O1 Ti1 O2 83.0(4) 2_747 2_757 ? 
O3 Se1 O2 100.7(5) . . ? 
O3 Se1 O1 97.4(4) . . ? 
O2 Se1 O1 101.6(5) . . ? 
O5 Se2 O4 99.6(5) . . ? 
O5 Se2 O6 103.1(6) . . ? 
O4 Se2 O6 96.3(5) . . ? 
Pb2 Cl1 Pb1 94.30(10) 2_656 . ? 
Pb2 Cl1 Pb2 128.25(12) 2_656 2_646 ? 
Pb1 Cl1 Pb2 83.12(9) . 2_646 ? 
Se1 O1 Ti1 123.0(5) . 2_757 ? 
Se1 O1 Pb1 95.0(4) . . ? 
Ti1 O1 Pb1 105.9(4) 2_757 . ? 
Se1 O2 Ti1 118.4(5) . 2_747 ? 
Se1 O2 Pb1 117.1(5) . 1_545 ? 
Ti1 O2 Pb1 110.8(4) 2_747 1_545 ? 
Se1 O3 Pb2 131.8(5) . 2_646 ? 
Se1 O3 Pb1 110.2(4) . . ? 
Pb2 O3 Pb1 105.6(3) 2_646 . ? 
Se2 O4 Pb2 104.9(5) . 2_646 ? 
Se2 O4 Pb2 110.6(4) . . ? 
Pb2 O4 Pb2 119.1(5) 2_646 . ? 
Se2 O4 Pb1 102.8(6) . . ? 
Pb2 O4 Pb1 100.5(3) 2_646 . ? 
Pb2 O4 Pb1 117.0(4) . . ? 
Se2 O5 Pb1 123.4(6) . 1_545 ? 
Se2 O5 Pb2 106.6(5) . 1_545 ? 
Pb1 O5 Pb2 113.7(4) 1_545 1_545 ? 
Se2 O6 Ti1 120.7(5) . . ? 
Se2 O6 Pb1 103.9(5) . . ? 
Ti1 O6 Pb1 125.6(5) . . ? 
Ti1 O7 Ti1 152.4(5) . 2_647 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.67 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    2.005 
_refine_diff_density_min   -1.991 
_refine_diff_density_rms    0.307 


#===end 


 
data_Pb2NbO2(SeO3)2Cl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cl Nb O8 Pb2 Se2' 
_chemical_formula_weight          828.66 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 'Nb'  'Nb'  -2.0727   0.6215 
 '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' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    8.5110(5) 
_cell_length_b                    5.4148(2) 
_cell_length_c                    10.7300(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  111.753(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      459.28(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used   2801
_cell_measurement_theta_min     3.7553
_cell_measurement_theta_max     25.6199
 
_exptl_crystal_description        rodlike 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.18 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.992 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              708 
_exptl_absorpt_coefficient_mu     46.023 
_exptl_absorpt_correction_type     'multi-scan' 
_exptl_absorpt_correction_T_min     0.23546
_exptl_absorpt_correction_T_max     1.00000
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method         'ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2925 
_diffrn_reflns_av_R_equivalents   0.0438 
_diffrn_reflns_av_sigmaI/netI     0.0556 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          3.84 
_diffrn_reflns_theta_max          25.68 
_reflns_number_total              1626 
_reflns_number_gt                 1596 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0325P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0071(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.010(9) 
_refine_ls_number_reflns          1626 
_refine_ls_number_parameters      128 
_refine_ls_number_restraints      13 
_refine_ls_R_factor_all           0.0333 
_refine_ls_R_factor_gt            0.0313 
_refine_ls_wR_factor_ref          0.0686 
_refine_ls_wR_factor_gt           0.0680 
_refine_ls_goodness_of_fit_ref    1.062 
_refine_ls_restrained_S_all       1.059 
_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 0.18322(6) 0.06158(11) 0.19836(5) 0.01753(18) Uani 1 1 d . . . 
Pb2 Pb 0.69609(6) 0.01954(8) 0.48319(5) 0.01539(17) Uani 1 1 d . . . 
Nb1 Nb 0.34100(12) 0.5163(2) -0.06659(10) 0.0070(2) Uani 1 1 d . . . 
Se1 Se -0.11651(14) 0.5177(3) 0.20184(12) 0.0093(3) Uani 1 1 d . . . 
Se2 Se 0.48524(14) 0.5106(3) 0.27353(12) 0.0092(3) Uani 1 1 d . . . 
Cl1 Cl 0.1339(4) -0.0038(7) 0.4528(3) 0.0203(7) Uani 1 1 d . . . 
O1 O -0.1740(12) 0.3039(17) 0.0707(11) 0.014(2) Uani 1 1 d . . . 
O2 O -0.1236(12) 0.7869(16) 0.1154(10) 0.014(2) Uani 1 1 d U . . 
O3 O 0.0914(10) 0.4659(18) 0.2670(9) 0.016(2) Uani 1 1 d . . . 
O4 O 0.4400(12) 0.2872(16) 0.3682(10) 0.010(2) Uani 1 1 d U . . 
O5 O 0.4209(14) 0.7626(18) 0.3358(11) 0.019(3) Uani 1 1 d . . . 
O6 O 0.3194(11) 0.4491(17) 0.1291(9) 0.013(2) Uani 1 1 d . . . 
O7 O 0.5321(11) 0.7091(16) 0.0367(9) 0.013(2) Uani 1 1 d . . . 
O8 O 0.3281(11) 0.578(2) -0.2322(9) 0.019(2) Uani 1 1 d . . . 
 
 
_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 O3 2.524(9) . ? 
Pb1 O4 2.577(10) . ? 
Pb1 O5 2.584(10) 1_545 ? 
Pb1 O6 2.634(9) . ? 
Pb1 O2 2.846(10) 1_545 ? 
Pb1 Cl1 2.934(3) . ? 
Pb2 O4 2.526(9) . ? 
Pb2 O4 2.615(10) 2_646 ? 
Pb2 O3 2.636(9) 2_646 ? 
Pb2 O8 2.642(9) 2_645 ? 
Pb2 O5 2.679(11) 1_545 ? 
Pb2 O5 2.816(11) 2_646 ? 
Pb2 Cl1 2.914(4) 2_656 ? 
Pb2 Cl1 3.140(4) 2_646 ? 
Nb1 O8 1.771(9) . ? 
Nb1 O7 1.905(9) . ? 
Nb1 O7 1.944(9) 2_645 ? 
Nb1 O1 2.097(9) 2 ? 
Nb1 O2 2.127(9) 2_545 ? 
Nb1 O6 2.204(8) . ? 
Se1 O3 1.668(8) . ? 
Se1 O2 1.717(9) . ? 
Se1 O1 1.746(10) . ? 
Se2 O5 1.697(10) . ? 
Se2 O6 1.698(9) . ? 
Se2 O4 1.713(10) . ? 
Cl1 Pb2 2.914(4) 2_646 ? 
O1 Nb1 2.097(9) 2_545 ? 
O2 Nb1 2.127(9) 2 ? 
O3 Pb2 2.636(9) 2_656 ? 
O4 Pb2 2.615(10) 2_656 ? 
O5 Pb1 2.584(10) 1_565 ? 
O5 Pb2 2.679(11) 1_565 ? 
O7 Nb1 1.944(9) 2_655 ? 
O8 Pb2 2.642(9) 2_655 ? 
 
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 
O3 Pb1 O4 69.8(3) . . ? 
O3 Pb1 O5 129.7(3) . 1_545 ? 
O4 Pb1 O5 67.3(3) . 1_545 ? 
O3 Pb1 O6 66.9(3) . . ? 
O4 Pb1 O6 58.3(3) . . ? 
O5 Pb1 O6 109.1(3) 1_545 . ? 
O3 Pb1 O2 101.4(3) . 1_545 ? 
O4 Pb1 O2 155.3(3) . 1_545 ? 
O5 Pb1 O2 106.5(3) 1_545 1_545 ? 
O6 Pb1 O2 141.0(3) . 1_545 ? 
O3 Pb1 Cl1 70.5(2) . . ? 
O4 Pb1 Cl1 77.0(2) . . ? 
O5 Pb1 Cl1 75.2(3) 1_545 . ? 
O6 Pb1 Cl1 126.1(2) . . ? 
O2 Pb1 Cl1 78.3(2) 1_545 . ? 
O4 Pb2 O4 94.4(2) . 2_646 ? 
O4 Pb2 O3 134.6(3) . 2_646 ? 
O4 Pb2 O3 67.6(3) 2_646 2_646 ? 
O4 Pb2 O8 73.0(3) . 2_645 ? 
O4 Pb2 O8 142.6(3) 2_646 2_645 ? 
O3 Pb2 O8 144.5(3) 2_646 2_645 ? 
O4 Pb2 O5 66.6(3) . 1_545 ? 
O4 Pb2 O5 67.8(3) 2_646 1_545 ? 
O3 Pb2 O5 131.6(3) 2_646 1_545 ? 
O8 Pb2 O5 74.9(3) 2_645 1_545 ? 
O4 Pb2 O5 66.9(3) . 2_646 ? 
O4 Pb2 O5 56.9(3) 2_646 2_646 ? 
O3 Pb2 O5 68.6(3) 2_646 2_646 ? 
O8 Pb2 O5 137.2(3) 2_645 2_646 ? 
O5 Pb2 O5 101.2(2) 1_545 2_646 ? 
O4 Pb2 Cl1 82.5(2) . 2_656 ? 
O4 Pb2 Cl1 125.2(2) 2_646 2_656 ? 
O3 Pb2 Cl1 76.4(2) 2_646 2_656 ? 
O8 Pb2 Cl1 88.8(2) 2_645 2_656 ? 
O5 Pb2 Cl1 148.0(2) 1_545 2_656 ? 
O5 Pb2 Cl1 72.3(2) 2_646 2_656 ? 
O4 Pb2 Cl1 150.3(2) . 2_646 ? 
O4 Pb2 Cl1 72.8(2) 2_646 2_646 ? 
O3 Pb2 Cl1 65.9(2) 2_646 2_646 ? 
O8 Pb2 Cl1 100.7(2) 2_645 2_646 ? 
O5 Pb2 Cl1 83.8(2) 1_545 2_646 ? 
O5 Pb2 Cl1 121.5(2) 2_646 2_646 ? 
Cl1 Pb2 Cl1 126.84(12) 2_656 2_646 ? 
O8 Nb1 O7 101.7(4) . . ? 
O8 Nb1 O7 98.6(4) . 2_645 ? 
O7 Nb1 O7 94.05(15) . 2_645 ? 
O8 Nb1 O1 92.9(4) . 2 ? 
O7 Nb1 O1 91.8(4) . 2 ? 
O7 Nb1 O1 165.8(4) 2_645 2 ? 
O8 Nb1 O2 97.9(4) . 2_545 ? 
O7 Nb1 O2 160.2(4) . 2_545 ? 
O7 Nb1 O2 85.4(4) 2_645 2_545 ? 
O1 Nb1 O2 84.7(3) 2 2_545 ? 
O8 Nb1 O6 172.2(4) . . ? 
O7 Nb1 O6 83.7(4) . . ? 
O7 Nb1 O6 86.5(4) 2_645 . ? 
O1 Nb1 O6 81.3(4) 2 . ? 
O2 Nb1 O6 76.5(4) 2_545 . ? 
O3 Se1 O2 100.9(5) . . ? 
O3 Se1 O1 99.4(5) . . ? 
O2 Se1 O1 100.6(4) . . ? 
O5 Se2 O6 103.7(5) . . ? 
O5 Se2 O4 99.1(4) . . ? 
O6 Se2 O4 96.3(4) . . ? 
Pb2 Cl1 Pb1 95.52(10) 2_646 . ? 
Se1 O1 Nb1 119.7(5) . 2_545 ? 
Se1 O2 Nb1 118.8(5) . 2 ? 
Se1 O3 Pb1 114.7(5) . . ? 
Se1 O3 Pb2 129.0(5) . 2_656 ? 
Pb1 O3 Pb2 102.9(3) . 2_656 ? 
Se2 O4 Pb2 110.6(5) . . ? 
Se2 O4 Pb1 103.5(5) . . ? 
Pb2 O4 Pb1 115.2(3) . . ? 
Se2 O4 Pb2 105.6(4) . 2_656 ? 
Pb2 O4 Pb2 118.4(4) . 2_656 ? 
Pb1 O4 Pb2 102.0(3) . 2_656 ? 
Se2 O5 Pb1 125.3(5) . 1_565 ? 
Se2 O5 Pb2 108.1(5) . 1_565 ? 
Pb1 O5 Pb2 109.9(4) 1_565 1_565 ? 
Se2 O6 Nb1 120.2(4) . . ? 
Se2 O6 Pb1 101.7(4) . . ? 
Nb1 O6 Pb1 127.0(4) . . ? 
Nb1 O7 Nb1 150.1(5) . 2_655 ? 
Nb1 O8 Pb2 162.4(6) . 2_655 ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.68 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    2.107 
_refine_diff_density_min   -1.914 
_refine_diff_density_rms    0.334 


#===end 