data_redondo2last _audit_update_record ; 2011-04-13 # Formatted by publCIF ; #------------------ SUBMISSION DETAILS --------------------------------------# _publ_contact_author_name 'Andrade, Marcelo Barbosa de' _publ_contact_author_email mabadean@terra.com.br _publ_contact_author_phone '55(11)33739881' _publ_requested_journal 'The Canadian Mineralogist' #------------------ TITLE AND AUTHOR LIST------------------------------------# _publ_section_title ; CRYSTAL STRUCTURE OF A MICROLITE-GROUP MINERAL WITH FORMULA NEAR NaCaTa2O6F FROM MORRO REDONDO QUARRY, CORONEL MURTA, MINAS GERAIS, BRAZIL ; loop_ _publ_author_name ; Marcelo B. ANDRADE;Daniel ATENCIO;Javier ELLENA ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# _audit_creation_date 2010-05-20T19:38:34-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ------------------------------------# _chemical_name_systematic ; Sodium Calcium Plumbum Tantalum Niobium Silicon Arsenium Oxide Hydroxide Fluoride * ; _chemical_formula_structural ; (Na0.88 Ca0.88 Pb0.02)(Ta1.70 Nb0.14 Si0.12 As0.04) (O5.75 (O H)0.25) F0.73 ; _chemical_formula_sum ; As0.04 Ca0.88 F0.73 H0.25 Na0.88 Nb0.14 O6.00 Pb0.02 Si0.12 Ta1.70 ; _chemical_formula_weight 495.24 _chemical_name_mineral unnamed _chemical_compound_source ; Minerals from Morro Redondo quarry, Minas Gerais ; #------------------ UNIT CELL INFORMATION -----------------------------------# _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F d -3 m" loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/4, -z+1/4' '-x+3/4, -y+1/4, z+1/2' '-x+3/4, y, -z+3/4' '-y, x+1/4, z+1/4' 'y+3/4, x+1/4, -z+1/2' 'y+3/4, -x, z+3/4' '-y, -x, -z' 'y, z, x' '-y+3/4, -z+1/4, x+1/2' 'y, -z+1/4, -x+1/4' '-y+3/4, z, -x+3/4' '-z, y+1/4, x+1/4' '-z, -y, -x' 'z+3/4, -y, x+3/4' 'z+3/4, y+1/4, -x+1/2' 'z, x, y' '-z+1/4, x+1/2, -y+3/4' '-z+1/4, -x+1/4, y' 'z, -x+3/4, -y+3/4' '-x, -z, -y' '-x, z+3/4, y+3/4' 'x+1/4, -z+1/2, y+3/4' 'x+3/4, z+1/4, -y+1/2' 'x, y+1/2, z+1/2' 'x, -y+3/4, -z+3/4' '-x+3/4, -y+3/4, z+1' '-x+3/4, y+1/2, -z+5/4' '-y, x+3/4, z+3/4' 'y+3/4, x+3/4, -z+1' 'y+3/4, -x+1/2, z+5/4' '-y, -x+1/2, -z+1/2' 'y, z+1/2, x+1/2' '-y+3/4, -z+3/4, x+1' 'y, -z+3/4, -x+3/4' '-y+3/4, z+1/2, -x+5/4' '-z, y+3/4, x+3/4' '-z, -y+1/2, -x+1/2' 'z+3/4, -y+1/2, x+5/4' 'z+3/4, y+3/4, -x+1' 'z, x+1/2, y+1/2' '-z+1/4, x+1, -y+5/4' '-z+1/4, -x+3/4, y+1/2' 'z, -x+5/4, -y+5/4' '-x, -z+1/2, -y+1/2' '-x, z+5/4, y+5/4' 'x+1/4, -z+1, y+5/4' 'x+3/4, z+3/4, -y+1' 'x+1/2, y, z+1/2' 'x+1/2, -y+1/4, -z+3/4' '-x+5/4, -y+1/4, z+1' '-x+5/4, y, -z+5/4' '-y+1/2, x+1/4, z+3/4' 'y+5/4, x+1/4, -z+1' 'y+5/4, -x, z+5/4' '-y+1/2, -x, -z+1/2' 'y+1/2, z, x+1/2' '-y+5/4, -z+1/4, x+1' 'y+1/2, -z+1/4, -x+3/4' '-y+5/4, z, -x+5/4' '-z+1/2, y+1/4, x+3/4' '-z+1/2, -y, -x+1/2' 'z+5/4, -y, x+5/4' 'z+5/4, y+1/4, -x+1' 'z+1/2, x, y+1/2' '-z+3/4, x+1/2, -y+5/4' '-z+3/4, -x+1/4, y+1/2' 'z+1/2, -x+3/4, -y+5/4' '-x+1/2, -z, -y+1/2' '-x+1/2, z+3/4, y+5/4' 'x+3/4, -z+1/2, y+5/4' 'x+5/4, z+1/4, -y+1' 'x+1/2, y+1/2, z' 'x+1/2, -y+3/4, -z+1/4' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y+1/2, -z+3/4' '-y+1/2, x+3/4, z+1/4' 'y+5/4, x+3/4, -z+1/2' 'y+5/4, -x+1/2, z+3/4' '-y+1/2, -x+1/2, -z' 'y+1/2, z+1/2, x' '-y+5/4, -z+3/4, x+1/2' 'y+1/2, -z+3/4, -x+1/4' '-y+5/4, z+1/2, -x+3/4' '-z+1/2, y+3/4, x+1/4' '-z+1/2, -y+1/2, -x' 'z+5/4, -y+1/2, x+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+1/2, x+1/2, y' '-z+3/4, x+1, -y+3/4' '-z+3/4, -x+3/4, y' 'z+1/2, -x+5/4, -y+3/4' '-x+1/2, -z+1/2, -y' '-x+1/2, z+5/4, y+3/4' 'x+3/4, -z+1, y+3/4' 'x+5/4, z+3/4, -y+1/2' '-x, -y, -z' '-x, y-1/4, z-1/4' 'x-3/4, y-1/4, -z-1/2' 'x-3/4, -y, z-3/4' 'y, -x-1/4, -z-1/4' '-y-3/4, -x-1/4, z-1/2' '-y-3/4, x, -z-3/4' 'y, x, z' '-y, -z, -x' 'y-3/4, z-1/4, -x-1/2' '-y, z-1/4, x-1/4' 'y-3/4, -z, x-3/4' 'z, -y-1/4, -x-1/4' 'z, y, x' '-z-3/4, y, -x-3/4' '-z-3/4, -y-1/4, x-1/2' '-z, -x, -y' 'z-1/4, -x-1/2, y-3/4' 'z-1/4, x-1/4, -y' '-z, x-3/4, y-3/4' 'x, z, y' 'x, -z-3/4, -y-3/4' '-x-1/4, z-1/2, -y-3/4' '-x-3/4, -z-1/4, y-1/2' '-x, -y+1/2, -z+1/2' '-x, y+1/4, z+1/4' 'x-3/4, y+1/4, -z' 'x-3/4, -y+1/2, z-1/4' 'y, -x+1/4, -z+1/4' '-y-3/4, -x+1/4, z' '-y-3/4, x+1/2, -z-1/4' 'y, x+1/2, z+1/2' '-y, -z+1/2, -x+1/2' 'y-3/4, z+1/4, -x' '-y, z+1/4, x+1/4' 'y-3/4, -z+1/2, x-1/4' 'z, -y+1/4, -x+1/4' 'z, y+1/2, x+1/2' '-z-3/4, y+1/2, -x-1/4' '-z-3/4, -y+1/4, x' '-z, -x+1/2, -y+1/2' 'z-1/4, -x, y-1/4' 'z-1/4, x+1/4, -y+1/2' '-z, x-1/4, y-1/4' 'x, z+1/2, y+1/2' 'x, -z-1/4, -y-1/4' '-x-1/4, z, -y-1/4' '-x-3/4, -z+1/4, y' '-x+1/2, -y, -z+1/2' '-x+1/2, y-1/4, z+1/4' 'x-1/4, y-1/4, -z' 'x-1/4, -y, z-1/4' 'y+1/2, -x-1/4, -z+1/4' '-y-1/4, -x-1/4, z' '-y-1/4, x, -z-1/4' 'y+1/2, x, z+1/2' '-y+1/2, -z, -x+1/2' 'y-1/4, z-1/4, -x' '-y+1/2, z-1/4, x+1/4' 'y-1/4, -z, x-1/4' 'z+1/2, -y-1/4, -x+1/4' 'z+1/2, y, x+1/2' '-z-1/4, y, -x-1/4' '-z-1/4, -y-1/4, x' '-z+1/2, -x, -y+1/2' 'z+1/4, -x-1/2, y-1/4' 'z+1/4, x-1/4, -y+1/2' '-z+1/2, x-3/4, y-1/4' 'x+1/2, z, y+1/2' 'x+1/2, -z-3/4, -y-1/4' '-x+1/4, z-1/2, -y-1/4' '-x-1/4, -z-1/4, y' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/4, z-1/4' 'x-1/4, y+1/4, -z-1/2' 'x-1/4, -y+1/2, z-3/4' 'y+1/2, -x+1/4, -z-1/4' '-y-1/4, -x+1/4, z-1/2' '-y-1/4, x+1/2, -z-3/4' 'y+1/2, x+1/2, z' '-y+1/2, -z+1/2, -x' 'y-1/4, z+1/4, -x-1/2' '-y+1/2, z+1/4, x-1/4' 'y-1/4, -z+1/2, x-3/4' 'z+1/2, -y+1/4, -x-1/4' 'z+1/2, y+1/2, x' '-z-1/4, y+1/2, -x-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/2, -x+1/2, -y' 'z+1/4, -x, y-3/4' 'z+1/4, x+1/4, -y' '-z+1/2, x-1/4, y-3/4' 'x+1/2, z+1/2, y' 'x+1/2, -z-1/4, -y-3/4' '-x+1/4, z, -y-3/4' '-x-1/4, -z+1/4, y-1/2' _cell_length_a 10.4396(12) _cell_length_b 10.4396(12) _cell_length_c 10.4396(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1137.8(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1098 _cell_measurement_theta_min 5.52 _cell_measurement_theta_max 30.25 #------------------ CRYSTAL INFORMATION -------------------------------------# _exptl_crystal_description octahedra _exptl_crystal_colour green _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 5.78 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1727 _exptl_absorpt_coefficient_mu 34.3 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. (1965), 18, 1035-1038 ; _exptl_absorpt_correction_T_min 0.04 _exptl_absorpt_correction_T_max 0.154 #------------------ DATA COLLECTION INFORMATION -----------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_probe x-ray _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f scans and \w scans winth \k offsets' _diffrn_standards_decay_% 0 _diffrn_reflns_number 1098 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_sigmaI/netI 0.0287 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 5.52 _diffrn_reflns_theta_max 30.25 _diffrn_reflns_theta_full 30.25 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _reflns_number_total 107 _reflns_number_gt 94 _reflns_threshold_expression >2\s(I) #------------------ COMPUTER PROGRAMS USED ----------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #------------------ REFINEMENT INFORMATION ----------------------------------# _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^)+(0.0262P)^2^+64.8762P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0008(1) _refine_ls_number_reflns 107 _refine_ls_number_parameters 11 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0286 _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_ref 0.0715 _refine_ls_wR_factor_gt 0.0697 _refine_ls_goodness_of_fit_ref 1.276 _refine_ls_restrained_S_all 1.276 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.632 _refine_diff_density_min -1.222 _refine_diff_density_rms 0.311 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ca' 'Ca' 0.2262 0.3064 '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' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ta' 'Ta' -0.7052 6.5227 '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' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_U_iso_or_equiv Na Na 16 d 0.5 0.5 0.5 0.44 0 0.0181(14) Ca Ca 16 d 0.5 0.5 0.5 0.44 0 0.0181(14) Pb Pb 16 d 0.5 0.5 0.5 0.01 0 0.0181(14) Ta Ta 16 c 0 0 0 0.85 0 0.0126(4) Nb Nb 16 c 0 0 0 0.07 0 0.0126(4) Si Si 16 c 0 0 0 0.06 0 0.0126(4) As As 16 c 0 0 0 0.02 0 0.0126(4) O O 48 f 0.0684(9) 0.3750 0.3750 1.00 0 0.0207(16) F F 8 b 0.3750 0.3750 0.3750 0.73 0 0.013(4) 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 Na 0.0181(14) 0.0181(14) 0.0181(14) -0.0056(10) -0.0056(10) -0.0056(10) Ca 0.0181(14) 0.0181(14) 0.0181(14) -0.0056(10) -0.0056(10) -0.0056(10) Pb 0.0181(14) 0.0181(14) 0.0181(14) -0.0056(10) -0.0056(10) -0.0056(10) Ta 0.0126(4) 0.0126(4) 0.0126(4) -0.00100(15) -0.00100(15) -0.00100(15) Nb 0.0126(4) 0.0126(4) 0.0126(4) -0.00100(15) -0.00100(15) -0.00100(15) Si 0.0126(4) 0.0126(4) 0.0126(4) -0.00100(15) -0.00100(15) -0.00100(15) As 0.0126(4) 0.0126(4) 0.0126(4) -0.00100(15) -0.00100(15) -0.00100(15) O 0.025(4) 0.018(2) 0.018(2) -0.008(4) 0.000 0.000 F 0.013(4) 0.013(4) 0.013(4) 0.000 0.000 0.000 #------------------ MOLECULAR GEOMETRY --------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Na F 2.2602(3) 97_666 ? Na F 2.2602(3) . ? Na O 2.645(7) 35 ? Na O 2.645(7) 101_566 ? Na O 2.645(7) 131_655 ? Na O 2.645(7) 5_655 ? Na O 2.645(7) 123_656 ? Na O 2.645(7) 27_554 ? Na Na 3.6910(4) 2_566 ? Na Ca 3.6910(4) 26 ? Na Ca 3.6910(4) 27_554 ? Na Ca 3.6910(4) 51_564 ? Ca F 2.2602(3) 97_666 ? Ca F 2.2602(3) . ? Ca O 2.645(7) 35 ? Ca O 2.645(7) 101_566 ? Ca O 2.645(7) 131_655 ? Ca O 2.645(7) 5_655 ? Ca O 2.645(7) 123_656 ? Ca O 2.645(7) 27_554 ? Ca Na 3.6910(4) 2_566 ? Ca Ca 3.6910(4) 26 ? Ca Ca 3.6910(4) 27_554 ? Ca Ca 3.6910(4) 51_564 ? Pb F 2.2602(3) 97_666 ? Pb F 2.2602(3) . ? Pb O 2.645(7) 35 ? Pb O 2.645(7) 101_566 ? Pb O 2.645(7) 131_655 ? Pb O 2.645(7) 5_655 ? Pb O 2.645(7) 123_656 ? Pb O 2.645(7) 27_554 ? Pb Na 3.6910(4) 2_566 ? Pb Ca 3.6910(4) 26 ? Pb Ca 3.6910(4) 27_554 ? Pb Ca 3.6910(4) 51_564 ? Ta O 1.979(3) 81_445 ? Ta O 1.979(3) 103_656 ? Ta O 1.979(3) 25_544 ? Ta O 1.979(3) 177 ? Ta O 1.979(3) 7_454 ? Ta O 1.979(3) 121 ? Ta Na 3.6910(4) 75_454 ? Ta Ca 3.6910(4) 50_455 ? Ta Ca 3.6910(4) 74_455 ? Ta Ca 3.6910(4) 3_554 ? Ta Ca 3.6910(4) 75_454 ? Ta Ca 3.6910(4) 28_544 ? Nb O 1.979(3) 81_445 ? Nb O 1.979(3) 103_656 ? Nb O 1.979(3) 25_544 ? Nb O 1.979(3) 177 ? Nb O 1.979(3) 7_454 ? Nb O 1.979(3) 121 ? Nb Na 3.6910(4) 75_454 ? Nb Ca 3.6910(4) 50_455 ? Nb Ca 3.6910(4) 74_455 ? Nb Ca 3.6910(4) 3_554 ? Nb Ca 3.6910(4) 75_454 ? Nb Ca 3.6910(4) 28_544 ? Si O 1.979(3) 81_445 ? Si O 1.979(3) 25_544 ? Si O 1.979(3) 103_656 ? Si O 1.979(3) 177 ? Si O 1.979(3) 7_454 ? Si O 1.979(3) 121 ? As O 1.979(3) 81_445 ? As O 1.979(3) 25_544 ? As O 1.979(3) 103_656 ? As O 1.979(3) 177 ? As O 1.979(3) 7_454 ? As O 1.979(3) 121 ? O As 1.979(3) 2 ? O Si 1.979(3) 2 ? O Nb 1.979(3) 2 ? O Ta 1.979(3) 2 ? O As 1.979(3) 25 ? O Si 1.979(3) 25 ? O Nb 1.979(3) 25 ? O Ta 1.979(3) 25 ? O Na 2.645(7) 27_554 ? O Ca 2.645(7) 4 ? O Ca 2.645(7) 27_554 ? O Pb 2.645(7) 4 ? F Pb 2.2602(3) 4 ? F Na 2.2602(3) 26 ? F Na 2.2602(3) 27_554 ? F Na 2.2602(3) 4 ? F Ca 2.2602(3) 26 ? F Ca 2.2602(3) 27_554 ? F Ca 2.2602(3) 4 ? F Pb 2.2602(3) 26 ? F Pb 2.2602(3) 27_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 F Na F 180.0 97_666 . ? F Na O 98.97(14) 97_666 35 ? F Na O 81.03(14) . 35 ? F Na O 98.97(14) 97_666 101_566 ? F Na O 81.03(14) . 101_566 ? O Na O 117.61(8) 35 101_566 ? F Na O 81.03(14) 97_666 131_655 ? F Na O 98.97(14) . 131_655 ? O Na O 180.000(1) 35 131_655 ? O Na O 62.39(7) 101_566 131_655 ? F Na O 81.03(14) 97_666 5_655 ? F Na O 98.97(14) . 5_655 ? O Na O 62.39(7) 35 5_655 ? O Na O 180.000(1) 101_566 5_655 ? O Na O 117.61(8) 131_655 5_655 ? F Na O 81.03(14) 97_666 123_656 ? F Na O 98.97(14) . 123_656 ? O Na O 62.39(7) 35 123_656 ? O Na O 62.39(7) 101_566 123_656 ? O Na O 117.61(7) 131_655 123_656 ? O Na O 117.61(7) 5_655 123_656 ? F Na O 98.97(14) 97_666 27_554 ? F Na O 81.03(14) . 27_554 ? O Na O 117.61(7) 35 27_554 ? O Na O 117.61(7) 101_566 27_554 ? O Na O 62.39(7) 131_655 27_554 ? O Na O 62.39(7) 5_655 27_554 ? O Na O 180.0 123_656 27_554 ? F Na Na 35.3 97_666 2_566 ? F Na Na 144.7 . 2_566 ? O Na Na 80.92(12) 35 2_566 ? O Na Na 80.92(12) 101_566 2_566 ? O Na Na 99.08(12) 131_655 2_566 ? O Na Na 99.08(12) 5_655 2_566 ? O Na Na 45.76(14) 123_656 2_566 ? O Na Na 134.24(14) 27_554 2_566 ? F Na Ca 144.7 97_666 26 ? F Na Ca 35.3 . 26 ? O Na Ca 99.08(12) 35 26 ? O Na Ca 99.08(12) 101_566 26 ? O Na Ca 80.92(12) 131_655 26 ? O Na Ca 80.92(12) 5_655 26 ? O Na Ca 134.24(14) 123_656 26 ? O Na Ca 45.76(14) 27_554 26 ? Na Na Ca 180.0 2_566 26 ? F Na Ca 144.7 97_666 27_554 ? F Na Ca 35.3 . 27_554 ? O Na Ca 45.76(14) 35 27_554 ? O Na Ca 99.08(12) 101_566 27_554 ? O Na Ca 134.24(14) 131_655 27_554 ? O Na Ca 80.92(12) 5_655 27_554 ? O Na Ca 80.92(12) 123_656 27_554 ? O Na Ca 99.08(12) 27_554 27_554 ? Na Na Ca 120.0 2_566 27_554 ? Ca Na Ca 60.0 26 27_554 ? F Na Ca 35.3 97_666 51_564 ? F Na Ca 144.7 . 51_564 ? O Na Ca 134.24(14) 35 51_564 ? O Na Ca 80.92(12) 101_566 51_564 ? O Na Ca 45.76(14) 131_655 51_564 ? O Na Ca 99.08(12) 5_655 51_564 ? O Na Ca 99.08(12) 123_656 51_564 ? O Na Ca 80.92(12) 27_554 51_564 ? Na Na Ca 60.0 2_566 51_564 ? Ca Na Ca 120.0 26 51_564 ? Ca Na Ca 180.0 27_554 51_564 ? F Ca F 180.0 97_666 . ? F Ca O 98.97(14) 97_666 35 ? F Ca O 81.03(14) . 35 ? F Ca O 98.97(14) 97_666 101_566 ? F Ca O 81.03(14) . 101_566 ? O Ca O 117.61(8) 35 101_566 ? F Ca O 81.03(14) 97_666 131_655 ? F Ca O 98.97(14) . 131_655 ? O Ca O 180.000(1) 35 131_655 ? O Ca O 62.39(7) 101_566 131_655 ? F Ca O 81.03(14) 97_666 5_655 ? F Ca O 98.97(14) . 5_655 ? O Ca O 62.39(7) 35 5_655 ? O Ca O 180.000(1) 101_566 5_655 ? O Ca O 117.61(8) 131_655 5_655 ? F Ca O 81.03(14) 97_666 123_656 ? F Ca O 98.97(14) . 123_656 ? O Ca O 62.39(7) 35 123_656 ? O Ca O 62.39(7) 101_566 123_656 ? O Ca O 117.61(7) 131_655 123_656 ? O Ca O 117.61(7) 5_655 123_656 ? F Ca O 98.97(14) 97_666 27_554 ? F Ca O 81.03(14) . 27_554 ? O Ca O 117.61(7) 35 27_554 ? O Ca O 117.61(7) 101_566 27_554 ? O Ca O 62.39(7) 131_655 27_554 ? O Ca O 62.39(7) 5_655 27_554 ? O Ca O 180.0 123_656 27_554 ? F Ca Na 35.3 97_666 2_566 ? F Ca Na 144.7 . 2_566 ? O Ca Na 80.92(12) 35 2_566 ? O Ca Na 80.92(12) 101_566 2_566 ? O Ca Na 99.08(12) 131_655 2_566 ? O Ca Na 99.08(12) 5_655 2_566 ? O Ca Na 45.76(14) 123_656 2_566 ? O Ca Na 134.24(14) 27_554 2_566 ? F Ca Ca 144.7 97_666 26 ? F Ca Ca 35.3 . 26 ? O Ca Ca 99.08(12) 35 26 ? O Ca Ca 99.08(12) 101_566 26 ? O Ca Ca 80.92(12) 131_655 26 ? O Ca Ca 80.92(12) 5_655 26 ? O Ca Ca 134.24(14) 123_656 26 ? O Ca Ca 45.76(14) 27_554 26 ? Na Ca Ca 180.0 2_566 26 ? F Ca Ca 144.7 97_666 27_554 ? F Ca Ca 35.3 . 27_554 ? O Ca Ca 45.76(14) 35 27_554 ? O Ca Ca 99.08(12) 101_566 27_554 ? O Ca Ca 134.24(14) 131_655 27_554 ? O Ca Ca 80.92(12) 5_655 27_554 ? O Ca Ca 80.92(12) 123_656 27_554 ? O Ca Ca 99.08(12) 27_554 27_554 ? Na Ca Ca 120.0 2_566 27_554 ? Ca Ca Ca 60.0 26 27_554 ? F Ca Ca 35.3 97_666 51_564 ? F Ca Ca 144.7 . 51_564 ? O Ca Ca 134.24(14) 35 51_564 ? O Ca Ca 80.92(12) 101_566 51_564 ? O Ca Ca 45.76(14) 131_655 51_564 ? O Ca Ca 99.08(12) 5_655 51_564 ? O Ca Ca 99.08(12) 123_656 51_564 ? O Ca Ca 80.92(12) 27_554 51_564 ? Na Ca Ca 60.0 2_566 51_564 ? Ca Ca Ca 120.0 26 51_564 ? Ca Ca Ca 180.0 27_554 51_564 ? F Pb F 180.0 97_666 . ? F Pb O 98.97(14) 97_666 35 ? F Pb O 81.03(14) . 35 ? F Pb O 98.97(14) 97_666 101_566 ? F Pb O 81.03(14) . 101_566 ? O Pb O 117.61(8) 35 101_566 ? F Pb O 81.03(14) 97_666 131_655 ? F Pb O 98.97(14) . 131_655 ? O Pb O 180.000(1) 35 131_655 ? O Pb O 62.39(7) 101_566 131_655 ? F Pb O 81.03(14) 97_666 5_655 ? F Pb O 98.97(14) . 5_655 ? O Pb O 62.39(7) 35 5_655 ? O Pb O 180.000(1) 101_566 5_655 ? O Pb O 117.61(8) 131_655 5_655 ? F Pb O 81.03(14) 97_666 123_656 ? F Pb O 98.97(14) . 123_656 ? O Pb O 62.39(7) 35 123_656 ? O Pb O 62.39(7) 101_566 123_656 ? O Pb O 117.61(7) 131_655 123_656 ? O Pb O 117.61(7) 5_655 123_656 ? F Pb O 98.97(14) 97_666 27_554 ? F Pb O 81.03(14) . 27_554 ? O Pb O 117.61(7) 35 27_554 ? O Pb O 117.61(7) 101_566 27_554 ? O Pb O 62.39(7) 131_655 27_554 ? O Pb O 62.39(7) 5_655 27_554 ? O Pb O 180.0 123_656 27_554 ? F Pb Na 35.3 97_666 2_566 ? F Pb Na 144.7 . 2_566 ? O Pb Na 80.92(12) 35 2_566 ? O Pb Na 80.92(12) 101_566 2_566 ? O Pb Na 99.08(12) 131_655 2_566 ? O Pb Na 99.08(12) 5_655 2_566 ? O Pb Na 45.76(14) 123_656 2_566 ? O Pb Na 134.24(14) 27_554 2_566 ? F Pb Ca 144.7 97_666 26 ? F Pb Ca 35.3 . 26 ? O Pb Ca 99.08(12) 35 26 ? O Pb Ca 99.08(12) 101_566 26 ? O Pb Ca 80.92(12) 131_655 26 ? O Pb Ca 80.92(12) 5_655 26 ? O Pb Ca 134.24(14) 123_656 26 ? O Pb Ca 45.76(14) 27_554 26 ? Na Pb Ca 180.0 2_566 26 ? F Pb Ca 144.7 97_666 27_554 ? F Pb Ca 35.3 . 27_554 ? O Pb Ca 45.76(14) 35 27_554 ? O Pb Ca 99.08(12) 101_566 27_554 ? O Pb Ca 134.24(14) 131_655 27_554 ? O Pb Ca 80.92(12) 5_655 27_554 ? O Pb Ca 80.92(12) 123_656 27_554 ? O Pb Ca 99.08(12) 27_554 27_554 ? Na Pb Ca 120.0 2_566 27_554 ? Ca Pb Ca 60.0 26 27_554 ? F Pb Ca 35.3 97_666 51_564 ? F Pb Ca 144.7 . 51_564 ? O Pb Ca 134.24(14) 35 51_564 ? O Pb Ca 80.92(12) 101_566 51_564 ? O Pb Ca 45.76(14) 131_655 51_564 ? O Pb Ca 99.08(12) 5_655 51_564 ? O Pb Ca 99.08(12) 123_656 51_564 ? O Pb Ca 80.92(12) 27_554 51_564 ? Na Pb Ca 60.0 2_566 51_564 ? Ca Pb Ca 120.0 26 51_564 ? Ca Pb Ca 180.0 27_554 51_564 ? O Ta O 92.4(3) 81_445 103_656 ? O Ta O 92.4(4) 81_445 25_544 ? O Ta O 92.4(4) 103_656 25_544 ? O Ta O 180.0(5) 81_445 177 ? O Ta O 87.6(4) 103_656 177 ? O Ta O 87.6(4) 25_544 177 ? O Ta O 87.6(3) 81_445 7_454 ? O Ta O 180.0 103_656 7_454 ? O Ta O 87.6(4) 25_544 7_454 ? O Ta O 92.4(3) 177 7_454 ? O Ta O 87.6(4) 81_445 121 ? O Ta O 87.6(4) 103_656 121 ? O Ta O 180.0(5) 25_544 121 ? O Ta O 92.4(4) 177 121 ? O Ta O 92.4(4) 7_454 121 ? O Ta Na 90.0 81_445 75_454 ? O Ta Na 43.81(18) 103_656 75_454 ? O Ta Na 136.19(18) 25_544 75_454 ? O Ta Na 90.0 177 75_454 ? O Ta Na 136.19(18) 7_454 75_454 ? O Ta Na 43.81(18) 121 75_454 ? O Ta Ca 43.81(18) 81_445 50_455 ? O Ta Ca 136.19(18) 103_656 50_455 ? O Ta Ca 90.0 25_544 50_455 ? O Ta Ca 136.19(18) 177 50_455 ? O Ta Ca 43.81(18) 7_454 50_455 ? O Ta Ca 90.0 121 50_455 ? Na Ta Ca 120.0 75_454 50_455 ? O Ta Ca 136.19(18) 81_445 74_455 ? O Ta Ca 43.81(18) 103_656 74_455 ? O Ta Ca 90.0 25_544 74_455 ? O Ta Ca 43.81(18) 177 74_455 ? O Ta Ca 136.19(18) 7_454 74_455 ? O Ta Ca 90.0 121 74_455 ? Na Ta Ca 60.0 75_454 74_455 ? Ca Ta Ca 180.0 50_455 74_455 ? O Ta Ca 90.0 81_445 3_554 ? O Ta Ca 136.19(18) 103_656 3_554 ? O Ta Ca 43.81(18) 25_544 3_554 ? O Ta Ca 90.0 177 3_554 ? O Ta Ca 43.81(18) 7_454 3_554 ? O Ta Ca 136.19(18) 121 3_554 ? Na Ta Ca 180.0 75_454 3_554 ? Ca Ta Ca 60.0 50_455 3_554 ? Ca Ta Ca 120.0 74_455 3_554 ? O Ta Ca 90.0 81_445 75_454 ? O Ta Ca 43.81(18) 103_656 75_454 ? O Ta Ca 136.19(18) 25_544 75_454 ? O Ta Ca 90.0 177 75_454 ? O Ta Ca 136.19(18) 7_454 75_454 ? O Ta Ca 43.81(18) 121 75_454 ? Na Ta Ca 0.0 75_454 75_454 ? Ca Ta Ca 120.0 50_455 75_454 ? Ca Ta Ca 60.0 74_455 75_454 ? Ca Ta Ca 180.0 3_554 75_454 ? O Ta Ca 136.19(17) 81_445 28_544 ? O Ta Ca 90.0 103_656 28_544 ? O Ta Ca 43.81(18) 25_544 28_544 ? O Ta Ca 43.81(17) 177 28_544 ? O Ta Ca 90.0 7_454 28_544 ? O Ta Ca 136.19(18) 121 28_544 ? Na Ta Ca 120.0 75_454 28_544 ? Ca Ta Ca 120.0 50_455 28_544 ? Ca Ta Ca 60.0 74_455 28_544 ? Ca Ta Ca 60.0 3_554 28_544 ? Ca Ta Ca 120.0 75_454 28_544 ? O Nb O 92.4(3) 81_445 103_656 ? O Nb O 92.4(4) 81_445 25_544 ? O Nb O 92.4(4) 103_656 25_544 ? O Nb O 180.0(5) 81_445 177 ? O Nb O 87.6(4) 103_656 177 ? O Nb O 87.6(4) 25_544 177 ? O Nb O 87.6(3) 81_445 7_454 ? O Nb O 180.0 103_656 7_454 ? O Nb O 87.6(4) 25_544 7_454 ? O Nb O 92.4(3) 177 7_454 ? O Nb O 87.6(4) 81_445 121 ? O Nb O 87.6(4) 103_656 121 ? O Nb O 180.0(5) 25_544 121 ? O Nb O 92.4(4) 177 121 ? O Nb O 92.4(4) 7_454 121 ? O Nb Na 90.0 81_445 75_454 ? O Nb Na 43.81(18) 103_656 75_454 ? O Nb Na 136.19(18) 25_544 75_454 ? O Nb Na 90.0 177 75_454 ? O Nb Na 136.19(18) 7_454 75_454 ? O Nb Na 43.81(18) 121 75_454 ? O Nb Ca 43.81(18) 81_445 50_455 ? O Nb Ca 136.19(18) 103_656 50_455 ? O Nb Ca 90.0 25_544 50_455 ? O Nb Ca 136.19(18) 177 50_455 ? O Nb Ca 43.81(18) 7_454 50_455 ? O Nb Ca 90.0 121 50_455 ? Na Nb Ca 120.0 75_454 50_455 ? O Nb Ca 136.19(18) 81_445 74_455 ? O Nb Ca 43.81(18) 103_656 74_455 ? O Nb Ca 90.0 25_544 74_455 ? O Nb Ca 43.81(18) 177 74_455 ? O Nb Ca 136.19(18) 7_454 74_455 ? O Nb Ca 90.0 121 74_455 ? Na Nb Ca 60.0 75_454 74_455 ? Ca Nb Ca 180.0 50_455 74_455 ? O Nb Ca 90.0 81_445 3_554 ? O Nb Ca 136.19(18) 103_656 3_554 ? O Nb Ca 43.81(18) 25_544 3_554 ? O Nb Ca 90.0 177 3_554 ? O Nb Ca 43.81(18) 7_454 3_554 ? O Nb Ca 136.19(18) 121 3_554 ? Na Nb Ca 180.0 75_454 3_554 ? Ca Nb Ca 60.0 50_455 3_554 ? Ca Nb Ca 120.0 74_455 3_554 ? O Nb Ca 90.0 81_445 75_454 ? O Nb Ca 43.81(18) 103_656 75_454 ? O Nb Ca 136.19(18) 25_544 75_454 ? O Nb Ca 90.0 177 75_454 ? O Nb Ca 136.19(18) 7_454 75_454 ? O Nb Ca 43.81(18) 121 75_454 ? Na Nb Ca 0.0 75_454 75_454 ? Ca Nb Ca 120.0 50_455 75_454 ? Ca Nb Ca 60.0 74_455 75_454 ? Ca Nb Ca 180.0 3_554 75_454 ? O Nb Ca 136.19(17) 81_445 28_544 ? O Nb Ca 90.0 103_656 28_544 ? O Nb Ca 43.81(18) 25_544 28_544 ? O Nb Ca 43.81(17) 177 28_544 ? O Nb Ca 90.0 7_454 28_544 ? O Nb Ca 136.19(18) 121 28_544 ? Na Nb Ca 120.0 75_454 28_544 ? Ca Nb Ca 120.0 50_455 28_544 ? Ca Nb Ca 60.0 74_455 28_544 ? Ca Nb Ca 60.0 3_554 28_544 ? Ca Nb Ca 120.0 75_454 28_544 ? O Si O 92.4(4) 81_445 25_544 ? O Si O 92.4(3) 81_445 103_656 ? O Si O 92.4(4) 25_544 103_656 ? O Si O 180.0(5) 81_445 177 ? O Si O 87.6(4) 25_544 177 ? O Si O 87.6(4) 103_656 177 ? O Si O 87.6(3) 81_445 7_454 ? O Si O 87.6(4) 25_544 7_454 ? O Si O 180.0 103_656 7_454 ? O Si O 92.4(3) 177 7_454 ? O Si O 87.6(4) 81_445 121 ? O Si O 180.0(5) 25_544 121 ? O Si O 87.6(4) 103_656 121 ? O Si O 92.4(4) 177 121 ? O Si O 92.4(4) 7_454 121 ? O As O 92.4(4) 81_445 25_544 ? O As O 92.4(3) 81_445 103_656 ? O As O 92.4(4) 25_544 103_656 ? O As O 180.0(5) 81_445 177 ? O As O 87.6(4) 25_544 177 ? O As O 87.6(4) 103_656 177 ? O As O 87.6(3) 81_445 7_454 ? O As O 87.6(4) 25_544 7_454 ? O As O 180.0 103_656 7_454 ? O As O 92.4(3) 177 7_454 ? O As O 87.6(4) 81_445 121 ? O As O 180.0(5) 25_544 121 ? O As O 87.6(4) 103_656 121 ? O As O 92.4(4) 177 121 ? O As O 92.4(4) 7_454 121 ? As O Si 0.0 2 2 ? As O Nb 0.0 2 2 ? Si O Nb 0.0 2 2 ? As O Ta 0.0 2 2 ? Si O Ta 0.0 2 2 ? Nb O Ta 0.0 2 2 ? As O As 137.7(5) 2 25 ? Si O As 137.7(5) 2 25 ? Nb O As 137.7(5) 2 25 ? Ta O As 137.7(5) 2 25 ? As O Si 137.7(5) 2 25 ? Si O Si 137.7(5) 2 25 ? Nb O Si 137.7(5) 2 25 ? Ta O Si 137.7(5) 2 25 ? As O Si 0.0 25 25 ? As O Nb 137.7(5) 2 25 ? Si O Nb 137.7(5) 2 25 ? Nb O Nb 137.7(5) 2 25 ? Ta O Nb 137.7(5) 2 25 ? As O Nb 0.0 25 25 ? Si O Nb 0.0 25 25 ? As O Ta 137.7(5) 2 25 ? Si O Ta 137.7(5) 2 25 ? Nb O Ta 137.7(5) 2 25 ? Ta O Ta 137.7(5) 2 25 ? As O Ta 0.0 25 25 ? Si O Ta 0.0 25 25 ? Nb O Ta 0.0 25 25 ? As O Na 104.99(14) 2 27_554 ? Si O Na 104.99(14) 2 27_554 ? Nb O Na 104.99(14) 2 27_554 ? Ta O Na 104.99(14) 2 27_554 ? As O Na 104.99(14) 25 27_554 ? Si O Na 104.99(14) 25 27_554 ? Nb O Na 104.99(14) 25 27_554 ? Ta O Na 104.99(14) 25 27_554 ? As O Ca 104.99(14) 2 4 ? Si O Ca 104.99(14) 2 4 ? Nb O Ca 104.99(14) 2 4 ? Ta O Ca 104.99(14) 2 4 ? As O Ca 104.99(14) 25 4 ? Si O Ca 104.99(14) 25 4 ? Nb O Ca 104.99(14) 25 4 ? Ta O Ca 104.99(14) 25 4 ? Na O Ca 88.5(3) 27_554 4 ? As O Ca 104.99(14) 2 27_554 ? Si O Ca 104.99(14) 2 27_554 ? Nb O Ca 104.99(14) 2 27_554 ? Ta O Ca 104.99(14) 2 27_554 ? As O Ca 104.99(14) 25 27_554 ? Si O Ca 104.99(14) 25 27_554 ? Nb O Ca 104.99(14) 25 27_554 ? Ta O Ca 104.99(14) 25 27_554 ? Na O Ca 0.0 27_554 27_554 ? Ca O Ca 88.5(3) 4 27_554 ? As O Pb 104.99(14) 2 4 ? Si O Pb 104.99(14) 2 4 ? Nb O Pb 104.99(14) 2 4 ? Ta O Pb 104.99(14) 2 4 ? As O Pb 104.99(14) 25 4 ? Si O Pb 104.99(14) 25 4 ? Nb O Pb 104.99(14) 25 4 ? Ta O Pb 104.99(14) 25 4 ? Na O Pb 88.5(3) 27_554 4 ? Ca O Pb 0.0 4 4 ? Ca O Pb 88.5(3) 27_554 4 ? Pb F Na 0.0 . . ? Pb F Ca 0.0 . . ? Na F Ca 0.0 . . ? Pb F Pb 109.5 . 4 ? Na F Pb 109.5 . 4 ? Ca F Pb 109.5 . 4 ? Pb F Na 109.5 . 26 ? Na F Na 109.5 . 26 ? Ca F Na 109.5 . 26 ? Pb F Na 109.5 4 26 ? Pb F Na 109.5 . 27_554 ? Na F Na 109.5 . 27_554 ? Ca F Na 109.5 . 27_554 ? Pb F Na 109.5 4 27_554 ? Na F Na 109.5 26 27_554 ? Pb F Na 109.5 . 4 ? Na F Na 109.5 . 4 ? Ca F Na 109.5 . 4 ? Pb F Na 0.0 4 4 ? Na F Na 109.5 26 4 ? Na F Na 109.5 27_554 4 ? Pb F Ca 109.5 . 26 ? Na F Ca 109.5 . 26 ? Ca F Ca 109.5 . 26 ? Pb F Ca 109.5 4 26 ? Na F Ca 0.0 26 26 ? Na F Ca 109.5 27_554 26 ? Na F Ca 109.5 4 26 ? Pb F Ca 109.5 . 27_554 ? Na F Ca 109.5 . 27_554 ? Ca F Ca 109.5 . 27_554 ? Pb F Ca 109.5 4 27_554 ? Na F Ca 109.5 26 27_554 ? Na F Ca 0.0 27_554 27_554 ? Na F Ca 109.5 4 27_554 ? Ca F Ca 109.5 26 27_554 ? Pb F Ca 109.5 . 4 ? Na F Ca 109.5 . 4 ? Ca F Ca 109.5 . 4 ? Pb F Ca 0.0 4 4 ? Na F Ca 109.5 26 4 ? Na F Ca 109.5 27_554 4 ? Na F Ca 0.0 4 4 ? Ca F Ca 109.5 26 4 ? Ca F Ca 109.5 27_554 4 ? Pb F Pb 109.5 . 26 ? Na F Pb 109.5 . 26 ? Ca F Pb 109.5 . 26 ? Pb F Pb 109.5 4 26 ? Na F Pb 0.0 26 26 ? Na F Pb 109.5 27_554 26 ? Na F Pb 109.5 4 26 ? Ca F Pb 0.0 26 26 ? Ca F Pb 109.5 27_554 26 ? Ca F Pb 109.5 4 26 ? Pb F Pb 109.5 . 27_554 ? Na F Pb 109.5 . 27_554 ? Ca F Pb 109.5 . 27_554 ? Pb F Pb 109.5 4 27_554 ? Na F Pb 109.5 26 27_554 ? Na F Pb 0.0 27_554 27_554 ? Na F Pb 109.5 4 27_554 ? Ca F Pb 109.5 26 27_554 ? Ca F Pb 0.0 27_554 27_554 ? Ca F Pb 109.5 4 27_554 ? Pb F Pb 109.5 26 27_554 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F Pb F Na 0.0 97_666 . . . ? O Pb F Na 0.0 35 . . . ? O Pb F Na 0.0 101_566 . . . ? O Pb F Na 0.0 131_655 . . . ? O Pb F Na 0.0 5_655 . . . ? O Pb F Na 0.0 123_656 . . . ? O Pb F Na 0.0 27_554 . . . ? Na Pb F Na 0.0 2_566 . . . ? Ca Pb F Na 0.0 26 . . . ? Ca Pb F Na 0.0 27_554 . . . ? Ca Pb F Na 0.0 51_564 . . . ? F Pb F Ca 0.0 97_666 . . . ? O Pb F Ca 0.0 35 . . . ? O Pb F Ca 0.0 101_566 . . . ? O Pb F Ca 0.0 131_655 . . . ? O Pb F Ca 0.0 5_655 . . . ? O Pb F Ca 0.0 123_656 . . . ? O Pb F Ca 0.0 27_554 . . . ? Na Pb F Ca 0.0 2_566 . . . ? Ca Pb F Ca 0.0 26 . . . ? Ca Pb F Ca 0.0 27_554 . . . ? Ca Pb F Ca 0.0 51_564 . . . ? F Pb F Pb -90(100) 97_666 . . 4 ? O Pb F Pb 120.0 35 . . 4 ? O Pb F Pb 0.0 101_566 . . 4 ? O Pb F Pb -60.0 131_655 . . 4 ? O Pb F Pb 180.0 5_655 . . 4 ? O Pb F Pb 60.0 123_656 . . 4 ? O Pb F Pb -120.0 27_554 . . 4 ? Na Pb F Pb 60.0 2_566 . . 4 ? Ca Pb F Pb -120.0 26 . . 4 ? Ca Pb F Pb 120.0 27_554 . . 4 ? Ca Pb F Pb -60.0 51_564 . . 4 ? F Pb F Na 30(100) 97_666 . . 26 ? O Pb F Na -120.0 35 . . 26 ? O Pb F Na 120.0 101_566 . . 26 ? O Pb F Na 60.0 131_655 . . 26 ? O Pb F Na -60.0 5_655 . . 26 ? O Pb F Na 180.0 123_656 . . 26 ? O Pb F Na 0.0 27_554 . . 26 ? Na Pb F Na 180.0 2_566 . . 26 ? Ca Pb F Na 0.0 26 . . 26 ? Ca Pb F Na -120.0 27_554 . . 26 ? Ca Pb F Na 60.0 51_564 . . 26 ? F Pb F Na 150(100) 97_666 . . 27_554 ? O Pb F Na 0.0 35 . . 27_554 ? O Pb F Na -120.0 101_566 . . 27_554 ? O Pb F Na 180.0 131_655 . . 27_554 ? O Pb F Na 60.0 5_655 . . 27_554 ? O Pb F Na -60.0 123_656 . . 27_554 ? O Pb F Na 120.0 27_554 . . 27_554 ? Na Pb F Na -60.0 2_566 . . 27_554 ? Ca Pb F Na 120.0 26 . . 27_554 ? Ca Pb F Na 0.0 27_554 . . 27_554 ? Ca Pb F Na 180.0 51_564 . . 27_554 ? F Pb F Na -90(100) 97_666 . . 4 ? O Pb F Na 120.0 35 . . 4 ? O Pb F Na 0.0 101_566 . . 4 ? O Pb F Na -60.0 131_655 . . 4 ? O Pb F Na 180.0 5_655 . . 4 ? O Pb F Na 60.0 123_656 . . 4 ? O Pb F Na -120.0 27_554 . . 4 ? Na Pb F Na 60.0 2_566 . . 4 ? Ca Pb F Na -120.0 26 . . 4 ? Ca Pb F Na 120.0 27_554 . . 4 ? Ca Pb F Na -60.0 51_564 . . 4 ? F Pb F Ca 30(100) 97_666 . . 26 ? O Pb F Ca -120.0 35 . . 26 ? O Pb F Ca 120.0 101_566 . . 26 ? O Pb F Ca 60.0 131_655 . . 26 ? O Pb F Ca -60.0 5_655 . . 26 ? O Pb F Ca 180.0 123_656 . . 26 ? O Pb F Ca 0.0 27_554 . . 26 ? Na Pb F Ca 180.0 2_566 . . 26 ? Ca Pb F Ca -120.0 27_554 . . 26 ? Ca Pb F Ca 60.0 51_564 . . 26 ? F Pb F Ca 150(100) 97_666 . . 27_554 ? O Pb F Ca 0.0 35 . . 27_554 ? O Pb F Ca -120.0 101_566 . . 27_554 ? O Pb F Ca 180.0 131_655 . . 27_554 ? O Pb F Ca 60.0 5_655 . . 27_554 ? O Pb F Ca -60.0 123_656 . . 27_554 ? O Pb F Ca 120.0 27_554 . . 27_554 ? Na Pb F Ca -60.0 2_566 . . 27_554 ? Ca Pb F Ca 120.0 26 . . 27_554 ? Ca Pb F Ca 180.0 51_564 . . 27_554 ? F Pb F Ca -90(100) 97_666 . . 4 ? O Pb F Ca 120.0 35 . . 4 ? O Pb F Ca 0.0 101_566 . . 4 ? O Pb F Ca -60.0 131_655 . . 4 ? O Pb F Ca 180.0 5_655 . . 4 ? O Pb F Ca 60.0 123_656 . . 4 ? O Pb F Ca -120.0 27_554 . . 4 ? Na Pb F Ca 60.0 2_566 . . 4 ? Ca Pb F Ca -120.0 26 . . 4 ? Ca Pb F Ca 120.0 27_554 . . 4 ? Ca Pb F Ca -60.0 51_564 . . 4 ? F Pb F Pb 30(100) 97_666 . . 26 ? O Pb F Pb -120.0 35 . . 26 ? O Pb F Pb 120.0 101_566 . . 26 ? O Pb F Pb 60.0 131_655 . . 26 ? O Pb F Pb -60.0 5_655 . . 26 ? O Pb F Pb 180.0 123_656 . . 26 ? O Pb F Pb 0.0 27_554 . . 26 ? Na Pb F Pb 180.0 2_566 . . 26 ? Ca Pb F Pb 0.0 26 . . 26 ? Ca Pb F Pb -120.0 27_554 . . 26 ? Ca Pb F Pb 60.0 51_564 . . 26 ? F Pb F Pb 150(100) 97_666 . . 27_554 ? O Pb F Pb 0.0 35 . . 27_554 ? O Pb F Pb -120.0 101_566 . . 27_554 ? O Pb F Pb 180.0 131_655 . . 27_554 ? O Pb F Pb 60.0 5_655 . . 27_554 ? O Pb F Pb -60.0 123_656 . . 27_554 ? O Pb F Pb 120.0 27_554 . . 27_554 ? Na Pb F Pb -60.0 2_566 . . 27_554 ? Ca Pb F Pb 120.0 26 . . 27_554 ? Ca Pb F Pb 0.0 27_554 . . 27_554 ? Ca Pb F Pb 180.0 51_564 . . 27_554 ? F Na F Pb 0.0 97_666 . . . ? O Na F Pb 0.0 35 . . . ? O Na F Pb 0.0 101_566 . . . ? O Na F Pb 0.0 131_655 . . . ? O Na F Pb 0.0 5_655 . . . ? O Na F Pb 0.0 123_656 . . . ? O Na F Pb 0.0 27_554 . . . ? Na Na F Pb 0.0 2_566 . . . ? Ca Na F Pb 0.0 26 . . . ? Ca Na F Pb 0.0 27_554 . . . ? Ca Na F Pb 0.0 51_564 . . . ? F Na F Ca 0.0 97_666 . . . ? O Na F Ca 0.0 35 . . . ? O Na F Ca 0.0 101_566 . . . ? O Na F Ca 0.0 131_655 . . . ? O Na F Ca 0.0 5_655 . . . ? O Na F Ca 0.0 123_656 . . . ? O Na F Ca 0.0 27_554 . . . ? Na Na F Ca 0.0 2_566 . . . ? Ca Na F Ca 0.0 26 . . . ? Ca Na F Ca 0.0 27_554 . . . ? Ca Na F Ca 0.0 51_564 . . . ? F Na F Pb -90(100) 97_666 . . 4 ? O Na F Pb 120.0 35 . . 4 ? O Na F Pb 0.0 101_566 . . 4 ? O Na F Pb -60.0 131_655 . . 4 ? O Na F Pb 180.0 5_655 . . 4 ? O Na F Pb 60.0 123_656 . . 4 ? O Na F Pb -120.0 27_554 . . 4 ? Na Na F Pb 60.0 2_566 . . 4 ? Ca Na F Pb -120.0 26 . . 4 ? Ca Na F Pb 120.0 27_554 . . 4 ? Ca Na F Pb -60.0 51_564 . . 4 ? F Na F Na 30(100) 97_666 . . 26 ? O Na F Na -120.0 35 . . 26 ? O Na F Na 120.0 101_566 . . 26 ? O Na F Na 60.0 131_655 . . 26 ? O Na F Na -60.0 5_655 . . 26 ? O Na F Na 180.0 123_656 . . 26 ? O Na F Na 0.0 27_554 . . 26 ? Na Na F Na 180.0 2_566 . . 26 ? Ca Na F Na 0.0 26 . . 26 ? Ca Na F Na -120.0 27_554 . . 26 ? Ca Na F Na 60.0 51_564 . . 26 ? F Na F Na 150(100) 97_666 . . 27_554 ? O Na F Na 0.0 35 . . 27_554 ? O Na F Na -120.0 101_566 . . 27_554 ? O Na F Na 180.0 131_655 . . 27_554 ? O Na F Na 60.0 5_655 . . 27_554 ? O Na F Na -60.0 123_656 . . 27_554 ? O Na F Na 120.0 27_554 . . 27_554 ? Na Na F Na -60.0 2_566 . . 27_554 ? Ca Na F Na 120.0 26 . . 27_554 ? Ca Na F Na 0.0 27_554 . . 27_554 ? Ca Na F Na 180.0 51_564 . . 27_554 ? F Na F Na -90(100) 97_666 . . 4 ? O Na F Na 120.0 35 . . 4 ? O Na F Na 0.0 101_566 . . 4 ? O Na F Na -60.0 131_655 . . 4 ? O Na F Na 180.0 5_655 . . 4 ? O Na F Na 60.0 123_656 . . 4 ? O Na F Na -120.0 27_554 . . 4 ? Na Na F Na 60.0 2_566 . . 4 ? Ca Na F Na -120.0 26 . . 4 ? Ca Na F Na 120.0 27_554 . . 4 ? Ca Na F Na -60.0 51_564 . . 4 ? F Na F Ca 30(100) 97_666 . . 26 ? O Na F Ca -120.0 35 . . 26 ? O Na F Ca 120.0 101_566 . . 26 ? O Na F Ca 60.0 131_655 . . 26 ? O Na F Ca -60.0 5_655 . . 26 ? O Na F Ca 180.0 123_656 . . 26 ? O Na F Ca 0.0 27_554 . . 26 ? Na Na F Ca 180.0 2_566 . . 26 ? Ca Na F Ca -120.0 27_554 . . 26 ? Ca Na F Ca 60.0 51_564 . . 26 ? F Na F Ca 150(100) 97_666 . . 27_554 ? O Na F Ca 0.0 35 . . 27_554 ? O Na F Ca -120.0 101_566 . . 27_554 ? O Na F Ca 180.0 131_655 . . 27_554 ? O Na F Ca 60.0 5_655 . . 27_554 ? O Na F Ca -60.0 123_656 . . 27_554 ? O Na F Ca 120.0 27_554 . . 27_554 ? Na Na F Ca -60.0 2_566 . . 27_554 ? Ca Na F Ca 120.0 26 . . 27_554 ? Ca Na F Ca 180.0 51_564 . . 27_554 ? F Na F Ca -90(100) 97_666 . . 4 ? O Na F Ca 120.0 35 . . 4 ? O Na F Ca 0.0 101_566 . . 4 ? O Na F Ca -60.0 131_655 . . 4 ? O Na F Ca 180.0 5_655 . . 4 ? O Na F Ca 60.0 123_656 . . 4 ? O Na F Ca -120.0 27_554 . . 4 ? Na Na F Ca 60.0 2_566 . . 4 ? Ca Na F Ca -120.0 26 . . 4 ? Ca Na F Ca 120.0 27_554 . . 4 ? Ca Na F Ca -60.0 51_564 . . 4 ? F Na F Pb 30(100) 97_666 . . 26 ? O Na F Pb -120.0 35 . . 26 ? O Na F Pb 120.0 101_566 . . 26 ? O Na F Pb 60.0 131_655 . . 26 ? O Na F Pb -60.0 5_655 . . 26 ? O Na F Pb 180.0 123_656 . . 26 ? O Na F Pb 0.0 27_554 . . 26 ? Na Na F Pb 180.0 2_566 . . 26 ? Ca Na F Pb 0.0 26 . . 26 ? Ca Na F Pb -120.0 27_554 . . 26 ? Ca Na F Pb 60.0 51_564 . . 26 ? F Na F Pb 150(100) 97_666 . . 27_554 ? O Na F Pb 0.0 35 . . 27_554 ? O Na F Pb -120.0 101_566 . . 27_554 ? O Na F Pb 180.0 131_655 . . 27_554 ? O Na F Pb 60.0 5_655 . . 27_554 ? O Na F Pb -60.0 123_656 . . 27_554 ? O Na F Pb 120.0 27_554 . . 27_554 ? Na Na F Pb -60.0 2_566 . . 27_554 ? Ca Na F Pb 120.0 26 . . 27_554 ? Ca Na F Pb 0.0 27_554 . . 27_554 ? Ca Na F Pb 180.0 51_564 . . 27_554 ? F Ca F Pb 0.0 97_666 . . . ? O Ca F Pb 0.0 35 . . . ? O Ca F Pb 0.0 101_566 . . . ? O Ca F Pb 0.0 131_655 . . . ? O Ca F Pb 0.0 5_655 . . . ? O Ca F Pb 0.0 123_656 . . . ? O Ca F Pb 0.0 27_554 . . . ? Na Ca F Pb 0.0 2_566 . . . ? Ca Ca F Pb 0.0 26 . . . ? Ca Ca F Pb 0.0 27_554 . . . ? Ca Ca F Pb 0.0 51_564 . . . ? F Ca F Na 0.0 97_666 . . . ? O Ca F Na 0.0 35 . . . ? O Ca F Na 0.0 101_566 . . . ? O Ca F Na 0.0 131_655 . . . ? O Ca F Na 0.0 5_655 . . . ? O Ca F Na 0.0 123_656 . . . ? O Ca F Na 0.0 27_554 . . . ? Na Ca F Na 0.0 2_566 . . . ? Ca Ca F Na 0.0 26 . . . ? Ca Ca F Na 0.0 27_554 . . . ? Ca Ca F Na 0.0 51_564 . . . ? F Ca F Pb -90(100) 97_666 . . 4 ? O Ca F Pb 120.0 35 . . 4 ? O Ca F Pb 0.0 101_566 . . 4 ? O Ca F Pb -60.0 131_655 . . 4 ? O Ca F Pb 180.0 5_655 . . 4 ? O Ca F Pb 60.0 123_656 . . 4 ? O Ca F Pb -120.0 27_554 . . 4 ? Na Ca F Pb 60.0 2_566 . . 4 ? Ca Ca F Pb -120.0 26 . . 4 ? Ca Ca F Pb 120.0 27_554 . . 4 ? Ca Ca F Pb -60.0 51_564 . . 4 ? F Ca F Na 30(100) 97_666 . . 26 ? O Ca F Na -120.0 35 . . 26 ? O Ca F Na 120.0 101_566 . . 26 ? O Ca F Na 60.0 131_655 . . 26 ? O Ca F Na -60.0 5_655 . . 26 ? O Ca F Na 180.0 123_656 . . 26 ? O Ca F Na 0.0 27_554 . . 26 ? Na Ca F Na 180.0 2_566 . . 26 ? Ca Ca F Na 0.0 26 . . 26 ? Ca Ca F Na -120.0 27_554 . . 26 ? Ca Ca F Na 60.0 51_564 . . 26 ? F Ca F Na 150(100) 97_666 . . 27_554 ? O Ca F Na 0.0 35 . . 27_554 ? O Ca F Na -120.0 101_566 . . 27_554 ? O Ca F Na 180.0 131_655 . . 27_554 ? O Ca F Na 60.0 5_655 . . 27_554 ? O Ca F Na -60.0 123_656 . . 27_554 ? O Ca F Na 120.0 27_554 . . 27_554 ? Na Ca F Na -60.0 2_566 . . 27_554 ? Ca Ca F Na 120.0 26 . . 27_554 ? Ca Ca F Na 0.0 27_554 . . 27_554 ? Ca Ca F Na 180.0 51_564 . . 27_554 ? F Ca F Na -90(100) 97_666 . . 4 ? O Ca F Na 120.0 35 . . 4 ? O Ca F Na 0.0 101_566 . . 4 ? O Ca F Na -60.0 131_655 . . 4 ? O Ca F Na 180.0 5_655 . . 4 ? O Ca F Na 60.0 123_656 . . 4 ? O Ca F Na -120.0 27_554 . . 4 ? Na Ca F Na 60.0 2_566 . . 4 ? Ca Ca F Na -120.0 26 . . 4 ? Ca Ca F Na 120.0 27_554 . . 4 ? Ca Ca F Na -60.0 51_564 . . 4 ? F Ca F Ca 30(100) 97_666 . . 26 ? O Ca F Ca -120.0 35 . . 26 ? O Ca F Ca 120.0 101_566 . . 26 ? O Ca F Ca 60.0 131_655 . . 26 ? O Ca F Ca -60.0 5_655 . . 26 ? O Ca F Ca 180.0 123_656 . . 26 ? O Ca F Ca 0.0 27_554 . . 26 ? Na Ca F Ca 180.0 2_566 . . 26 ? Ca Ca F Ca -120.0 27_554 . . 26 ? Ca Ca F Ca 60.0 51_564 . . 26 ? F Ca F Ca 150(100) 97_666 . . 27_554 ? O Ca F Ca 0.0 35 . . 27_554 ? O Ca F Ca -120.0 101_566 . . 27_554 ? O Ca F Ca 180.0 131_655 . . 27_554 ? O Ca F Ca 60.0 5_655 . . 27_554 ? O Ca F Ca -60.0 123_656 . . 27_554 ? O Ca F Ca 120.0 27_554 . . 27_554 ? Na Ca F Ca -60.0 2_566 . . 27_554 ? Ca Ca F Ca 120.0 26 . . 27_554 ? Ca Ca F Ca 180.0 51_564 . . 27_554 ? F Ca F Ca -90(100) 97_666 . . 4 ? O Ca F Ca 120.0 35 . . 4 ? O Ca F Ca 0.0 101_566 . . 4 ? O Ca F Ca -60.0 131_655 . . 4 ? O Ca F Ca 180.0 5_655 . . 4 ? O Ca F Ca 60.0 123_656 . . 4 ? O Ca F Ca -120.0 27_554 . . 4 ? Na Ca F Ca 60.0 2_566 . . 4 ? Ca Ca F Ca -120.0 26 . . 4 ? Ca Ca F Ca 120.0 27_554 . . 4 ? Ca Ca F Ca -60.0 51_564 . . 4 ? F Ca F Pb 30(100) 97_666 . . 26 ? O Ca F Pb -120.0 35 . . 26 ? O Ca F Pb 120.0 101_566 . . 26 ? O Ca F Pb 60.0 131_655 . . 26 ? O Ca F Pb -60.0 5_655 . . 26 ? O Ca F Pb 180.0 123_656 . . 26 ? O Ca F Pb 0.0 27_554 . . 26 ? Na Ca F Pb 180.0 2_566 . . 26 ? Ca Ca F Pb 0.0 26 . . 26 ? Ca Ca F Pb -120.0 27_554 . . 26 ? Ca Ca F Pb 60.0 51_564 . . 26 ? F Ca F Pb 150(100) 97_666 . . 27_554 ? O Ca F Pb 0.0 35 . . 27_554 ? O Ca F Pb -120.0 101_566 . . 27_554 ? O Ca F Pb 180.0 131_655 . . 27_554 ? O Ca F Pb 60.0 5_655 . . 27_554 ? O Ca F Pb -60.0 123_656 . . 27_554 ? O Ca F Pb 120.0 27_554 . . 27_554 ? Na Ca F Pb -60.0 2_566 . . 27_554 ? Ca Ca F Pb 120.0 26 . . 27_554 ? Ca Ca F Pb 0.0 27_554 . . 27_554 ? Ca Ca F Pb 180.0 51_564 . . 27_554 ?