data_sad _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.50 F Na2 Nb2 O6 Pb0.50' _chemical_formula_weight 470.43 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' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 '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 Cubic _symmetry_space_group_name_H-M Fd-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 10.5053(10) _cell_length_b 10.5053(10) _cell_length_c 10.5053(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1159.38(19) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.390 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 18.999 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.731 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2502 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0210 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 33.34 _reflns_number_total 135 _reflns_number_gt 102 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART :BRUKER MOLECULAR ANALYSIS Research Tool V5.611' _computing_cell_refinement 'Bruker SAINT v6.22' _computing_data_reduction 'Bruker SAINT v6.22' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0336P)^2^+109.3980P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 135 _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1365 _refine_ls_wR_factor_gt 0.1293 _refine_ls_goodness_of_fit_ref 1.318 _refine_ls_restrained_S_all 1.318 _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 Na1 Na 0.2500 0.5000 0.7500 0.0300(11) Uani 0.764(7) 12 d SP . . Pb1 Pb 0.2500 0.5000 0.7500 0.0300(11) Uani 0.236(7) 12 d SP . . Nb1 Nb 0.0000 0.5000 1.0000 0.0182(6) Uani 1 12 d S . . O1 O 0.1250 0.6250 0.9332(10) 0.025(2) Uani 1 4 d S . . F1 F 0.3750 0.3750 0.8750 0.056(8) Uani 1 24 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 Na1 0.0300(11) 0.0300(11) 0.0300(11) 0.0009(8) -0.0009(8) 0.0009(8) Pb1 0.0300(11) 0.0300(11) 0.0300(11) 0.0009(8) -0.0009(8) 0.0009(8) Nb1 0.0182(6) 0.0182(6) 0.0182(6) -0.0021(4) -0.0021(4) -0.0021(4) O1 0.024(3) 0.024(3) 0.028(5) 0.000 0.000 -0.010(4) F1 0.056(8) 0.056(8) 0.056(8) 0.000 0.000 0.000 _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 Na1 F1 2.2745(2) 145_566 ? Na1 F1 2.2745(2) . ? Na1 O1 2.674(8) 179_656 ? Na1 O1 2.674(8) 35_455 ? Na1 O1 2.674(8) . ? Na1 O1 2.674(8) 145_566 ? Na1 O1 2.674(8) 125_656 ? Na1 O1 2.674(8) 77_455 ? Na1 Na1 3.7142(4) 75_546 ? Na1 Na1 3.7142(4) 27_545 ? Na1 Nb1 3.7142(4) 52_456 ? Na1 Nb1 3.7142(4) 28_556 ? Nb1 O1 1.985(4) 125_656 ? Nb1 O1 1.985(4) 29_455 ? Nb1 O1 1.985(4) 97_567 ? Nb1 O1 1.985(4) 177_566 ? Nb1 O1 1.985(4) 81_446 ? Nb1 O1 1.985(4) . ? Nb1 Na1 3.7142(4) 50_464 ? Nb1 Na1 3.7142(4) 52_456 ? Nb1 Na1 3.7142(4) 49_455 ? Nb1 Na1 3.7142(4) 28_456 ? Nb1 Na1 3.7142(4) 74_455 ? O1 Nb1 1.985(4) 50_464 ? O1 Na1 2.674(8) 50_464 ? O1 Pb1 2.674(8) 50_464 ? F1 Pb1 2.2745(2) 75_546 ? F1 Na1 2.2745(2) 75_546 ? F1 Pb1 2.2745(2) 52_456 ? F1 Na1 2.2745(2) 26_554 ? F1 Na1 2.2745(2) 52_456 ? F1 Pb1 2.2745(2) 26_554 ? 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 F1 Na1 F1 180.0 145_566 . ? F1 Na1 O1 98.71(16) 145_566 179_656 ? F1 Na1 O1 81.29(16) . 179_656 ? F1 Na1 O1 81.29(16) 145_566 35_455 ? F1 Na1 O1 98.71(16) . 35_455 ? O1 Na1 O1 180.0(3) 179_656 35_455 ? F1 Na1 O1 81.29(16) 145_566 . ? F1 Na1 O1 98.71(16) . . ? O1 Na1 O1 62.25(8) 179_656 . ? O1 Na1 O1 117.75(8) 35_455 . ? F1 Na1 O1 98.71(16) 145_566 145_566 ? F1 Na1 O1 81.29(16) . 145_566 ? O1 Na1 O1 117.75(8) 179_656 145_566 ? O1 Na1 O1 62.25(8) 35_455 145_566 ? O1 Na1 O1 180.0 . 145_566 ? F1 Na1 O1 98.71(16) 145_566 125_656 ? F1 Na1 O1 81.29(16) . 125_656 ? O1 Na1 O1 117.75(8) 179_656 125_656 ? O1 Na1 O1 62.25(8) 35_455 125_656 ? O1 Na1 O1 62.25(8) . 125_656 ? O1 Na1 O1 117.75(8) 145_566 125_656 ? F1 Na1 O1 81.29(16) 145_566 77_455 ? F1 Na1 O1 98.71(16) . 77_455 ? O1 Na1 O1 62.25(8) 179_656 77_455 ? O1 Na1 O1 117.75(8) 35_455 77_455 ? O1 Na1 O1 117.75(8) . 77_455 ? O1 Na1 O1 62.25(8) 145_566 77_455 ? O1 Na1 O1 180.0 125_656 77_455 ? F1 Na1 Na1 144.7 145_566 75_546 ? F1 Na1 Na1 35.3 . 75_546 ? O1 Na1 Na1 46.02(16) 179_656 75_546 ? O1 Na1 Na1 133.98(16) 35_455 75_546 ? O1 Na1 Na1 80.70(14) . 75_546 ? O1 Na1 Na1 99.30(14) 145_566 75_546 ? O1 Na1 Na1 99.30(14) 125_656 75_546 ? O1 Na1 Na1 80.70(14) 77_455 75_546 ? F1 Na1 Na1 35.3 145_566 27_545 ? F1 Na1 Na1 144.7 . 27_545 ? O1 Na1 Na1 133.98(16) 179_656 27_545 ? O1 Na1 Na1 46.02(16) 35_455 27_545 ? O1 Na1 Na1 99.30(14) . 27_545 ? O1 Na1 Na1 80.70(14) 145_566 27_545 ? O1 Na1 Na1 80.70(14) 125_656 27_545 ? O1 Na1 Na1 99.30(14) 77_455 27_545 ? Na1 Na1 Na1 180.0 75_546 27_545 ? F1 Na1 Nb1 90.0 145_566 52_456 ? F1 Na1 Nb1 90.0 . 52_456 ? O1 Na1 Nb1 148.87(4) 179_656 52_456 ? O1 Na1 Nb1 31.13(4) 35_455 52_456 ? O1 Na1 Nb1 90.000(1) . 52_456 ? O1 Na1 Nb1 90.000(1) 145_566 52_456 ? O1 Na1 Nb1 31.13(4) 125_656 52_456 ? O1 Na1 Nb1 148.87(4) 77_455 52_456 ? Na1 Na1 Nb1 120.0 75_546 52_456 ? Na1 Na1 Nb1 60.0 27_545 52_456 ? F1 Na1 Nb1 90.0 145_566 28_556 ? F1 Na1 Nb1 90.0 . 28_556 ? O1 Na1 Nb1 31.13(4) 179_656 28_556 ? O1 Na1 Nb1 148.87(4) 35_455 28_556 ? O1 Na1 Nb1 90.000(1) . 28_556 ? O1 Na1 Nb1 90.000(1) 145_566 28_556 ? O1 Na1 Nb1 148.87(4) 125_656 28_556 ? O1 Na1 Nb1 31.13(4) 77_455 28_556 ? Na1 Na1 Nb1 60.0 75_546 28_556 ? Na1 Na1 Nb1 120.0 27_545 28_556 ? Nb1 Na1 Nb1 180.0 52_456 28_556 ? O1 Nb1 O1 180.000(2) 125_656 29_455 ? O1 Nb1 O1 91.7(4) 125_656 97_567 ? O1 Nb1 O1 88.3(4) 29_455 97_567 ? O1 Nb1 O1 91.7(4) 125_656 177_566 ? O1 Nb1 O1 88.3(4) 29_455 177_566 ? O1 Nb1 O1 91.7(4) 97_567 177_566 ? O1 Nb1 O1 88.3(4) 125_656 81_446 ? O1 Nb1 O1 91.7(4) 29_455 81_446 ? O1 Nb1 O1 88.3(4) 97_567 81_446 ? O1 Nb1 O1 180.000(2) 177_566 81_446 ? O1 Nb1 O1 88.3(4) 125_656 . ? O1 Nb1 O1 91.7(4) 29_455 . ? O1 Nb1 O1 180.000(1) 97_567 . ? O1 Nb1 O1 88.3(4) 177_566 . ? O1 Nb1 O1 91.7(4) 81_446 . ? O1 Nb1 Na1 90.000(1) 125_656 50_464 ? O1 Nb1 Na1 90.000(1) 29_455 50_464 ? O1 Nb1 Na1 135.9(2) 97_567 50_464 ? O1 Nb1 Na1 44.1(2) 177_566 50_464 ? O1 Nb1 Na1 135.9(2) 81_446 50_464 ? O1 Nb1 Na1 44.1(2) . 50_464 ? O1 Nb1 Na1 44.1(2) 125_656 52_456 ? O1 Nb1 Na1 135.9(2) 29_455 52_456 ? O1 Nb1 Na1 90.0 97_567 52_456 ? O1 Nb1 Na1 135.9(2) 177_566 52_456 ? O1 Nb1 Na1 44.1(2) 81_446 52_456 ? O1 Nb1 Na1 90.0 . 52_456 ? Na1 Nb1 Na1 120.0 50_464 52_456 ? O1 Nb1 Na1 135.9(2) 125_656 49_455 ? O1 Nb1 Na1 44.1(2) 29_455 49_455 ? O1 Nb1 Na1 44.1(2) 97_567 49_455 ? O1 Nb1 Na1 90.000(1) 177_566 49_455 ? O1 Nb1 Na1 90.000(1) 81_446 49_455 ? O1 Nb1 Na1 135.9(2) . 49_455 ? Na1 Nb1 Na1 120.0 50_464 49_455 ? Na1 Nb1 Na1 120.0 52_456 49_455 ? O1 Nb1 Na1 135.9(2) 125_656 28_456 ? O1 Nb1 Na1 44.1(2) 29_455 28_456 ? O1 Nb1 Na1 90.0 97_567 28_456 ? O1 Nb1 Na1 44.1(2) 177_566 28_456 ? O1 Nb1 Na1 135.9(2) 81_446 28_456 ? O1 Nb1 Na1 90.000(1) . 28_456 ? Na1 Nb1 Na1 60.0 50_464 28_456 ? Na1 Nb1 Na1 180.0 52_456 28_456 ? Na1 Nb1 Na1 60.0 49_455 28_456 ? O1 Nb1 Na1 44.1(2) 125_656 . ? O1 Nb1 Na1 135.9(2) 29_455 . ? O1 Nb1 Na1 135.9(2) 97_567 . ? O1 Nb1 Na1 90.000(1) 177_566 . ? O1 Nb1 Na1 90.000(1) 81_446 . ? O1 Nb1 Na1 44.1(2) . . ? Na1 Nb1 Na1 60.0 50_464 . ? Na1 Nb1 Na1 60.0 52_456 . ? Na1 Nb1 Na1 180.0 49_455 . ? Na1 Nb1 Na1 120.0 28_456 . ? O1 Nb1 Na1 90.000(1) 125_656 74_455 ? O1 Nb1 Na1 90.000(1) 29_455 74_455 ? O1 Nb1 Na1 44.1(2) 97_567 74_455 ? O1 Nb1 Na1 135.9(2) 177_566 74_455 ? O1 Nb1 Na1 44.1(2) 81_446 74_455 ? O1 Nb1 Na1 135.9(2) . 74_455 ? Na1 Nb1 Na1 180.0 50_464 74_455 ? Na1 Nb1 Na1 60.0 52_456 74_455 ? Na1 Nb1 Na1 60.0 49_455 74_455 ? Na1 Nb1 Na1 120.0 28_456 74_455 ? Na1 Nb1 Na1 120.0 . 74_455 ? Nb1 O1 Nb1 138.6(6) 50_464 . ? Nb1 O1 Na1 104.74(16) 50_464 . ? Nb1 O1 Na1 104.74(16) . . ? Nb1 O1 Na1 104.74(16) 50_464 50_464 ? Nb1 O1 Na1 104.74(16) . 50_464 ? Na1 O1 Na1 88.0(3) . 50_464 ? Nb1 O1 Pb1 104.74(16) 50_464 50_464 ? Nb1 O1 Pb1 104.74(16) . 50_464 ? Na1 O1 Pb1 88.0(3) . 50_464 ? Na1 O1 Pb1 0.0 50_464 50_464 ? Pb1 F1 Na1 0.0 75_546 75_546 ? Pb1 F1 Pb1 109.5 75_546 52_456 ? Na1 F1 Pb1 109.5 75_546 52_456 ? Pb1 F1 Na1 109.5 75_546 26_554 ? Na1 F1 Na1 109.5 75_546 26_554 ? Pb1 F1 Na1 109.5 52_456 26_554 ? Pb1 F1 Na1 109.5 75_546 52_456 ? Na1 F1 Na1 109.5 75_546 52_456 ? Pb1 F1 Na1 0.0 52_456 52_456 ? Na1 F1 Na1 109.5 26_554 52_456 ? Pb1 F1 Pb1 109.5 75_546 26_554 ? Na1 F1 Pb1 109.5 75_546 26_554 ? Pb1 F1 Pb1 109.5 52_456 26_554 ? Na1 F1 Pb1 0.0 26_554 26_554 ? Na1 F1 Pb1 109.5 52_456 26_554 ? Pb1 F1 Na1 109.5 75_546 . ? Na1 F1 Na1 109.5 75_546 . ? Pb1 F1 Na1 109.5 52_456 . ? Na1 F1 Na1 109.5 26_554 . ? Na1 F1 Na1 109.5 52_456 . ? Pb1 F1 Na1 109.5 26_554 . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 33.34 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.407 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.266