data_basil2a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba3 Ce0.29 Cl0.25 F0.75 La0.08 Na Nd0.13 O12 P3' _chemical_formula_weight 813.54 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ce' 'Ce' -0.2486 2.6331 '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' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' _cell_length_a 9.9097(6) _cell_length_b 9.9097(6) _cell_length_c 7.4026(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 629.56(7) _cell_formula_units_Z 2 _cell_measurement_temperature 569(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.292 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 11.627 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 569(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8620 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.11 _diffrn_reflns_theta_max 34.79 _reflns_number_total 1750 _reflns_number_gt 1539 _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 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^)+(0.0142P)^2^+1.9698P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0017(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1750 _refine_ls_number_parameters 69 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0279 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0552 _refine_ls_goodness_of_fit_ref 1.224 _refine_ls_restrained_S_all 1.224 _refine_ls_shift/su_max 0.004 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.26020(3) 0.02440(3) 0.23296(3) 0.01277(8) Uani 0.981(2) 1 d P . . Ce Ce 0.3333 0.6667 0.47754(5) 0.00867(10) Uani 0.59 3 d SP . . La La 0.3333 0.6667 0.47754(5) 0.00867(10) Uani 0.15 3 d SP . . Nd Nd 0.3333 0.6667 0.47754(5) 0.00867(10) Uani 0.26 3 d SP . . Na Na 0.6667 0.3333 0.0160(4) 0.0213(9) Uani 1.178(16) 3 d SP . . P P 0.38090(11) 0.41237(11) 0.26191(13) 0.00967(17) Uani 1 1 d . . . O1 O 0.5072(4) 0.3669(4) 0.2841(4) 0.0186(6) Uani 1 1 d . . . O2 O 0.1319(3) 0.5455(3) 0.2190(4) 0.0155(5) Uani 1 1 d . . . O3 O 0.2852(4) 0.3868(4) 0.4372(4) 0.0175(6) Uani 1 1 d . . . O4 O 0.2677(4) 0.3097(4) 0.1150(4) 0.0192(6) Uani 1 1 d . . . Cl Cl 0.0000 0.0000 0.5000 0.0156(10) Uani 0.589(14) 6 d SP . . F2 F 0.0000 0.0000 0.5000 0.0156(10) Uani 0.41 6 d SP . . F1 F 0.0000 0.0000 0.0355(13) 0.027(2) Uiso 0.50 3 d SP . . 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 Ba 0.01635(13) 0.01171(12) 0.01047(11) -0.00074(7) -0.00062(8) 0.00718(9) Ce 0.00876(12) 0.00876(12) 0.00849(16) 0.000 0.000 0.00438(6) La 0.00876(12) 0.00876(12) 0.00849(16) 0.000 0.000 0.00438(6) Nd 0.00876(12) 0.00876(12) 0.00849(16) 0.000 0.000 0.00438(6) Na 0.0250(11) 0.0250(11) 0.0141(13) 0.000 0.000 0.0125(5) P 0.0098(4) 0.0100(4) 0.0098(4) -0.0003(3) -0.0005(3) 0.0054(3) O1 0.0197(14) 0.0243(15) 0.0189(14) -0.0021(12) -0.0036(11) 0.0163(13) O2 0.0133(12) 0.0141(13) 0.0211(14) -0.0022(11) 0.0008(10) 0.0083(11) O3 0.0208(14) 0.0202(14) 0.0119(12) 0.0026(11) 0.0037(11) 0.0104(12) O4 0.0149(13) 0.0240(15) 0.0169(14) -0.0093(11) -0.0061(11) 0.0084(12) Cl 0.0133(11) 0.0133(11) 0.0202(16) 0.000 0.000 0.0066(6) F2 0.0133(11) 0.0133(11) 0.0202(16) 0.000 0.000 0.0066(6) _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 Ba O4 2.612(3) 5 ? Ba O2 2.660(3) 3 ? Ba O3 2.676(3) 5_556 ? Ba O4 2.749(3) 3 ? Ba F1 2.867(5) . ? Ba O4 2.924(3) . ? Ba O3 3.057(3) 3 ? Ba O1 3.057(3) . ? Ba F2 3.1609(3) . ? Ba Cl 3.1609(3) . ? Ba F1 3.167(6) 4 ? Ba O1 3.298(3) 2_655 ? Ce O1 2.499(3) 5_566 ? Ce O1 2.499(3) 6_556 ? Ce O1 2.499(3) 4_666 ? Ce O3 2.586(3) 3_565 ? Ce O3 2.586(3) 2_665 ? Ce O3 2.586(3) . ? Ce O2 2.587(3) . ? Ce O2 2.587(3) 3_565 ? Ce O2 2.587(3) 2_665 ? Ce P 3.2107(10) 3_565 ? Ce P 3.2107(10) 2_665 ? Ce P 3.2107(10) . ? Na O2 2.461(3) 6_655 ? Na O2 2.461(3) 4_665 ? Na O2 2.461(3) 5 ? Na O1 2.660(4) 3_665 ? Na O1 2.660(4) 2_655 ? Na O1 2.660(4) . ? Na Nd 3.653(3) 4_665 ? Na La 3.653(3) 4_665 ? Na Ce 3.653(3) 4_665 ? Na Nd 3.749(3) 4_666 ? Na Ce 3.749(3) 4_666 ? Na La 3.749(3) 4_666 ? P O4 1.528(3) . ? P O2 1.532(3) 2_665 ? P O1 1.537(3) . ? P O3 1.551(3) . ? P Ba 3.4945(10) 2 ? P Ba 3.5604(10) 3_665 ? O1 Nd 2.499(3) 4_666 ? O1 La 2.499(3) 4_666 ? O1 Ce 2.499(3) 4_666 ? O1 Ba 3.298(3) 3_665 ? O2 P 1.532(3) 3_565 ? O2 Na 2.461(3) 4_665 ? O2 Ba 2.660(3) 2 ? O3 Ba 2.676(3) 6_556 ? O3 Ba 3.057(3) 2 ? O4 Ba 2.612(3) 6 ? O4 Ba 2.749(3) 2 ? Cl Ba 3.1609(3) 3 ? Cl Ba 3.1609(3) 6_556 ? Cl Ba 3.1609(3) 2 ? Cl Ba 3.1609(3) 5_556 ? Cl Ba 3.1609(3) 4_556 ? F2 Ba 3.1609(3) 3 ? F2 Ba 3.1609(3) 6_556 ? F2 Ba 3.1609(3) 2 ? F2 Ba 3.1609(3) 5_556 ? F2 Ba 3.1609(3) 4_556 ? F1 F1 0.525(19) 4 ? F1 Ba 2.867(5) 2 ? F1 Ba 2.867(5) 3 ? F1 Ba 3.167(6) 4 ? F1 Ba 3.167(6) 5 ? F1 Ba 3.167(6) 6 ? 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 O4 Ba O2 81.82(10) 5 3 ? O4 Ba O3 146.66(10) 5 5_556 ? O2 Ba O3 83.05(9) 3 5_556 ? O4 Ba O4 77.27(7) 5 3 ? O2 Ba O4 75.67(9) 3 3 ? O3 Ba O4 126.89(9) 5_556 3 ? O4 Ba F1 68.51(18) 5 . ? O2 Ba F1 133.07(12) 3 . ? O3 Ba F1 139.69(17) 5_556 . ? O4 Ba F1 63.16(7) 3 . ? O4 Ba O4 74.20(7) 5 . ? O2 Ba O4 143.68(9) 3 . ? O3 Ba O4 102.38(9) 5_556 . ? O4 Ba O4 123.33(11) 3 . ? F1 Ba O4 61.07(6) . . ? O4 Ba O3 122.67(9) 5 3 ? O2 Ba O3 65.90(9) 3 3 ? O3 Ba O3 76.58(5) 5_556 3 ? O4 Ba O3 50.31(8) 3 3 ? F1 Ba O3 100.25(10) . 3 ? O4 Ba O3 150.42(9) . 3 ? O4 Ba O1 91.65(9) 5 . ? O2 Ba O1 106.12(8) 3 . ? O3 Ba O1 64.47(9) 5_556 . ? O4 Ba O1 168.50(8) 3 . ? F1 Ba O1 110.11(6) . . ? O4 Ba O1 49.04(8) . . ? O3 Ba O1 141.02(8) 3 . ? O4 Ba F2 137.79(7) 5 . ? O2 Ba F2 131.42(7) 3 . ? O3 Ba F2 72.48(7) 5_556 . ? O4 Ba F2 86.33(7) 3 . ? F1 Ba F2 69.37(17) . . ? O4 Ba F2 83.46(6) . . ? O3 Ba F2 67.89(6) 3 . ? O1 Ba F2 100.20(6) . . ? O4 Ba Cl 137.79(7) 5 . ? O2 Ba Cl 131.42(7) 3 . ? O3 Ba Cl 72.48(7) 5_556 . ? O4 Ba Cl 86.33(7) 3 . ? F1 Ba Cl 69.37(17) . . ? O4 Ba Cl 83.46(6) . . ? O3 Ba Cl 67.89(6) 3 . ? O1 Ba Cl 100.20(6) . . ? F2 Ba Cl 0.0 . . ? O4 Ba F1 60.32(15) 5 4 ? O2 Ba F1 127.72(11) 3 4 ? O3 Ba F1 147.31(14) 5_556 4 ? O4 Ba F1 62.52(6) 3 4 ? F1 Ba F1 8.2(3) . 4 ? O4 Ba F1 60.83(6) . 4 ? O3 Ba F1 104.07(9) 3 4 ? O1 Ba F1 109.38(6) . 4 ? F2 Ba F1 77.56(14) . 4 ? Cl Ba F1 77.56(14) . 4 ? O4 Ba O1 87.12(9) 5 2_655 ? O2 Ba O1 48.70(8) 3 2_655 ? O3 Ba O1 60.80(9) 5_556 2_655 ? O4 Ba O1 123.91(9) 3 2_655 ? F1 Ba O1 153.11(16) . 2_655 ? O4 Ba O1 102.43(8) . 2_655 ? O3 Ba O1 102.54(8) 3 2_655 ? O1 Ba O1 57.54(11) . 2_655 ? F2 Ba O1 133.16(5) . 2_655 ? Cl Ba O1 133.16(5) . 2_655 ? F1 Ba O1 145.73(14) 4 2_655 ? O1 Ce O1 75.67(11) 5_566 6_556 ? O1 Ce O1 75.67(11) 5_566 4_666 ? O1 Ce O1 75.67(11) 6_556 4_666 ? O1 Ce O3 74.39(10) 5_566 3_565 ? O1 Ce O3 74.26(10) 6_556 3_565 ? O1 Ce O3 141.73(10) 4_666 3_565 ? O1 Ce O3 74.26(10) 5_566 2_665 ? O1 Ce O3 141.73(10) 6_556 2_665 ? O1 Ce O3 74.39(10) 4_666 2_665 ? O3 Ce O3 118.68(3) 3_565 2_665 ? O1 Ce O3 141.73(10) 5_566 . ? O1 Ce O3 74.39(10) 6_556 . ? O1 Ce O3 74.26(10) 4_666 . ? O3 Ce O3 118.68(3) 3_565 . ? O3 Ce O3 118.68(3) 2_665 . ? O1 Ce O2 130.83(10) 5_566 . ? O1 Ce O2 93.42(10) 6_556 . ? O1 Ce O2 148.55(10) 4_666 . ? O3 Ce O2 56.60(9) 3_565 . ? O3 Ce O2 124.25(9) 2_665 . ? O3 Ce O2 74.40(10) . . ? O1 Ce O2 93.42(10) 5_566 3_565 ? O1 Ce O2 148.55(10) 6_556 3_565 ? O1 Ce O2 130.83(10) 4_666 3_565 ? O3 Ce O2 74.40(10) 3_565 3_565 ? O3 Ce O2 56.60(9) 2_665 3_565 ? O3 Ce O2 124.25(9) . 3_565 ? O2 Ce O2 71.30(10) . 3_565 ? O1 Ce O2 148.55(10) 5_566 2_665 ? O1 Ce O2 130.83(10) 6_556 2_665 ? O1 Ce O2 93.42(10) 4_666 2_665 ? O3 Ce O2 124.25(9) 3_565 2_665 ? O3 Ce O2 74.40(10) 2_665 2_665 ? O3 Ce O2 56.60(9) . 2_665 ? O2 Ce O2 71.30(10) . 2_665 ? O2 Ce O2 71.30(10) 3_565 2_665 ? O1 Ce P 102.76(8) 5_566 3_565 ? O1 Ce P 84.02(7) 6_556 3_565 ? O1 Ce P 159.41(8) 4_666 3_565 ? O3 Ce P 28.53(7) 3_565 3_565 ? O3 Ce P 125.44(7) 2_665 3_565 ? O3 Ce P 97.26(7) . 3_565 ? O2 Ce P 28.10(7) . 3_565 ? O2 Ce P 69.52(7) 3_565 3_565 ? O2 Ce P 97.40(7) 2_665 3_565 ? O1 Ce P 84.02(7) 5_566 2_665 ? O1 Ce P 159.41(8) 6_556 2_665 ? O1 Ce P 102.76(8) 4_666 2_665 ? O3 Ce P 97.26(7) 3_565 2_665 ? O3 Ce P 28.53(7) 2_665 2_665 ? O3 Ce P 125.44(7) . 2_665 ? O2 Ce P 97.40(7) . 2_665 ? O2 Ce P 28.10(7) 3_565 2_665 ? O2 Ce P 69.52(7) 2_665 2_665 ? P Ce P 97.43(2) 3_565 2_665 ? O1 Ce P 159.41(8) 5_566 . ? O1 Ce P 102.76(8) 6_556 . ? O1 Ce P 84.02(7) 4_666 . ? O3 Ce P 125.44(7) 3_565 . ? O3 Ce P 97.26(7) 2_665 . ? O3 Ce P 28.53(7) . . ? O2 Ce P 69.52(6) . . ? O2 Ce P 97.40(7) 3_565 . ? O2 Ce P 28.10(7) 2_665 . ? P Ce P 97.43(2) 3_565 . ? P Ce P 97.43(2) 2_665 . ? O2 Na O2 75.55(13) 6_655 4_665 ? O2 Na O2 75.55(13) 6_655 5 ? O2 Na O2 75.55(13) 4_665 5 ? O2 Na O1 148.69(10) 6_655 3_665 ? O2 Na O1 94.06(9) 4_665 3_665 ? O2 Na O1 131.12(10) 5 3_665 ? O2 Na O1 94.06(9) 6_655 2_655 ? O2 Na O1 131.12(10) 4_665 2_655 ? O2 Na O1 148.69(10) 5 2_655 ? O1 Na O1 70.39(12) 3_665 2_655 ? O2 Na O1 131.12(10) 6_655 . ? O2 Na O1 148.69(10) 4_665 . ? O2 Na O1 94.06(9) 5 . ? O1 Na O1 70.39(12) 3_665 . ? O1 Na O1 70.39(12) 2_655 . ? O2 Na Nd 45.02(8) 6_655 4_665 ? O2 Na Nd 45.02(8) 4_665 4_665 ? O2 Na Nd 45.02(8) 5 4_665 ? O1 Na Nd 138.28(7) 3_665 4_665 ? O1 Na Nd 138.28(7) 2_655 4_665 ? O1 Na Nd 138.28(7) . 4_665 ? O2 Na La 45.02(8) 6_655 4_665 ? O2 Na La 45.02(8) 4_665 4_665 ? O2 Na La 45.02(8) 5 4_665 ? O1 Na La 138.28(7) 3_665 4_665 ? O1 Na La 138.28(7) 2_655 4_665 ? O1 Na La 138.28(7) . 4_665 ? Nd Na La 0.0 4_665 4_665 ? O2 Na Ce 45.02(8) 6_655 4_665 ? O2 Na Ce 45.02(8) 4_665 4_665 ? O2 Na Ce 45.02(8) 5 4_665 ? O1 Na Ce 138.28(7) 3_665 4_665 ? O1 Na Ce 138.28(7) 2_655 4_665 ? O1 Na Ce 138.28(7) . 4_665 ? Nd Na Ce 0.0 4_665 4_665 ? La Na Ce 0.0 4_665 4_665 ? O2 Na Nd 134.98(8) 6_655 4_666 ? O2 Na Nd 134.98(8) 4_665 4_666 ? O2 Na Nd 134.98(8) 5 4_666 ? O1 Na Nd 41.72(7) 3_665 4_666 ? O1 Na Nd 41.72(7) 2_655 4_666 ? O1 Na Nd 41.72(7) . 4_666 ? Nd Na Nd 180.0 4_665 4_666 ? La Na Nd 180.0 4_665 4_666 ? Ce Na Nd 180.0 4_665 4_666 ? O2 Na Ce 134.98(8) 6_655 4_666 ? O2 Na Ce 134.98(8) 4_665 4_666 ? O2 Na Ce 134.98(8) 5 4_666 ? O1 Na Ce 41.72(7) 3_665 4_666 ? O1 Na Ce 41.72(7) 2_655 4_666 ? O1 Na Ce 41.72(7) . 4_666 ? Nd Na Ce 180.0 4_665 4_666 ? La Na Ce 180.0 4_665 4_666 ? Ce Na Ce 180.0 4_665 4_666 ? Nd Na Ce 0.0 4_666 4_666 ? O2 Na La 134.98(8) 6_655 4_666 ? O2 Na La 134.98(8) 4_665 4_666 ? O2 Na La 134.98(8) 5 4_666 ? O1 Na La 41.72(7) 3_665 4_666 ? O1 Na La 41.72(7) 2_655 4_666 ? O1 Na La 41.72(7) . 4_666 ? Nd Na La 180.0 4_665 4_666 ? La Na La 180.0 4_665 4_666 ? Ce Na La 180.0 4_665 4_666 ? Nd Na La 0.0 4_666 4_666 ? Ce Na La 0.0 4_666 4_666 ? O4 P O2 112.33(18) . 2_665 ? O4 P O1 108.38(18) . . ? O2 P O1 110.67(17) 2_665 . ? O4 P O3 107.51(18) . . ? O2 P O3 105.39(17) 2_665 . ? O1 P O3 112.55(18) . . ? O4 P Ce 121.97(13) . . ? O2 P Ce 52.69(12) 2_665 . ? O1 P Ce 129.63(13) . . ? O3 P Ce 52.76(12) . . ? O4 P Ba 58.55(13) . . ? O2 P Ba 162.87(12) 2_665 . ? O1 P Ba 63.55(13) . . ? O3 P Ba 91.55(12) . . ? Ce P Ba 143.97(3) . . ? O4 P Ba 49.13(12) . 2 ? O2 P Ba 109.39(12) 2_665 2 ? O1 P Ba 139.51(13) . 2 ? O3 P Ba 60.90(12) . 2 ? Ce P Ba 80.82(2) . 2 ? Ba P Ba 76.38(2) . 2 ? O4 P Ba 131.11(13) . 3_665 ? O2 P Ba 43.23(11) 2_665 3_665 ? O1 P Ba 67.64(13) . 3_665 ? O3 P Ba 119.07(13) . 3_665 ? Ce P Ba 79.81(2) . 3_665 ? Ba P Ba 129.48(3) . 3_665 ? Ba P Ba 152.62(3) 2 3_665 ? P O1 Nd 140.96(18) . 4_666 ? P O1 La 140.96(18) . 4_666 ? Nd O1 La 0.000(11) 4_666 4_666 ? P O1 Ce 140.96(18) . 4_666 ? Nd O1 Ce 0.000(11) 4_666 4_666 ? La O1 Ce 0.000(11) 4_666 4_666 ? P O1 Na 125.36(17) . . ? Nd O1 Na 93.18(10) 4_666 . ? La O1 Na 93.18(10) 4_666 . ? Ce O1 Na 93.18(10) 4_666 . ? P O1 Ba 89.71(14) . . ? Nd O1 Ba 98.53(10) 4_666 . ? La O1 Ba 98.53(10) 4_666 . ? Ce O1 Ba 98.53(10) 4_666 . ? Na O1 Ba 87.98(9) . . ? P O1 Ba 86.84(14) . 3_665 ? Nd O1 Ba 92.57(9) 4_666 3_665 ? La O1 Ba 92.57(9) 4_666 3_665 ? Ce O1 Ba 92.57(9) 4_666 3_665 ? Na O1 Ba 83.11(9) . 3_665 ? Ba O1 Ba 166.14(11) . 3_665 ? P O2 Na 118.40(16) 3_565 4_665 ? P O2 Ce 99.21(14) 3_565 . ? Na O2 Ce 92.69(10) 4_665 . ? P O2 Ba 113.53(15) 3_565 2 ? Na O2 Ba 116.90(11) 4_665 2 ? Ce O2 Ba 112.07(11) . 2 ? P O3 Ce 98.71(15) . . ? P O3 Ba 142.50(18) . 6_556 ? Ce O3 Ba 106.83(11) . 6_556 ? P O3 Ba 92.78(14) . 2 ? Ce O3 Ba 100.59(10) . 2 ? Ba O3 Ba 108.56(10) 6_556 2 ? P O4 Ba 143.76(19) . 6 ? P O4 Ba 106.02(15) . 2 ? Ba O4 Ba 104.53(10) 6 2 ? P O4 Ba 94.97(15) . . ? Ba O4 Ba 99.84(10) 6 . ? Ba O4 Ba 97.66(10) 2 . ? Ba Cl Ba 180.000(11) 3 6_556 ? Ba Cl Ba 85.030(7) 3 . ? Ba Cl Ba 94.970(7) 6_556 . ? Ba Cl Ba 85.030(7) 3 2 ? Ba Cl Ba 94.970(7) 6_556 2 ? Ba Cl Ba 85.030(7) . 2 ? Ba Cl Ba 94.970(7) 3 5_556 ? Ba Cl Ba 85.030(7) 6_556 5_556 ? Ba Cl Ba 94.970(7) . 5_556 ? Ba Cl Ba 180.0 2 5_556 ? Ba Cl Ba 94.970(7) 3 4_556 ? Ba Cl Ba 85.030(7) 6_556 4_556 ? Ba Cl Ba 180.0 . 4_556 ? Ba Cl Ba 94.970(7) 2 4_556 ? Ba Cl Ba 85.030(7) 5_556 4_556 ? Ba F2 Ba 180.000(11) 3 6_556 ? Ba F2 Ba 85.030(7) 3 . ? Ba F2 Ba 94.970(7) 6_556 . ? Ba F2 Ba 85.030(7) 3 2 ? Ba F2 Ba 94.970(7) 6_556 2 ? Ba F2 Ba 85.030(7) . 2 ? Ba F2 Ba 94.970(7) 3 5_556 ? Ba F2 Ba 85.030(7) 6_556 5_556 ? Ba F2 Ba 94.970(7) . 5_556 ? Ba F2 Ba 180.0 2 5_556 ? Ba F2 Ba 94.970(7) 3 4_556 ? Ba F2 Ba 85.030(7) 6_556 4_556 ? Ba F2 Ba 180.0 . 4_556 ? Ba F2 Ba 94.970(7) 2 4_556 ? Ba F2 Ba 85.030(7) 5_556 4_556 ? F1 F1 Ba 120.66(17) 4 . ? F1 F1 Ba 120.66(17) 4 2 ? Ba F1 Ba 96.3(2) . 2 ? F1 F1 Ba 120.66(17) 4 3 ? Ba F1 Ba 96.3(2) . 3 ? Ba F1 Ba 96.3(2) 2 3 ? F1 F1 Ba 51.14(14) 4 4 ? Ba F1 Ba 171.8(3) . 4 ? Ba F1 Ba 89.14(3) 2 4 ? Ba F1 Ba 89.14(3) 3 4 ? F1 F1 Ba 51.14(14) 4 5 ? Ba F1 Ba 89.14(3) . 5 ? Ba F1 Ba 171.8(3) 2 5 ? Ba F1 Ba 89.14(3) 3 5 ? Ba F1 Ba 84.8(2) 4 5 ? F1 F1 Ba 51.14(14) 4 6 ? Ba F1 Ba 89.14(3) . 6 ? Ba F1 Ba 89.14(3) 2 6 ? Ba F1 Ba 171.8(3) 3 6 ? Ba F1 Ba 84.8(2) 4 6 ? Ba F1 Ba 84.8(2) 5 6 ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 34.79 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 1.754 _refine_diff_density_min -1.508 _refine_diff_density_rms 0.252