Single-crystal X-ray structure of bariopharmacosiderite-Ca data_vic _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'bariopharmacosiderite-Ca' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H9.04 Al0.03 As2.16 Ba0.44 Fe3.97 K0.03 Na0.02 O18.52 P0.84' _chemical_formula_weight 778.82 loop_ _publ_contact_author Prof. Peter A. Williams _publ_contact_author_email p.williams@uws.edu.au _publ_contact_name 'Simon L. Hager, Peter Leverett, Peter A. Williams, David E. Hibbs' 'and Stuart Mills' loop_ _journal_name_full 'The Canadian Mineralogist' _publ_section_title 'Single-crystal X-ray structures of bariopharmacosiderite-Ca ...' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Fe' 'Fe' 0.3463 0.8444 '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' 'O' 'O' 0.0106 0.0060 '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' 'H' 'H' 0.0000 0.0000 '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' 'K' 'K' 0.2009 0.2494 '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' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Cubic' _symmetry_space_group_name_H-M 'P-43m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'x, z, y' 'y, x, z' 'z, y, x' 'x, -y, -z' 'z, -x, -y' 'y, -z, -x' 'x, -z, -y' 'y, -x, -z' 'z, -y, -x' '-x, y, -z' '-z, x, -y' '-y, z, -x' '-x, z, -y' '-y, x, -z' '-z, y, -x' '-x, -y, z' '-z, -x, y' '-y, -z, x' '-x, -z, y' '-y, -x, z' '-z, -y, x' _cell_length_a 7.9420(9) _cell_length_b 7.9420(9) _cell_length_c 7.9420(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 500.94(10) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'almost equant block' _exptl_crystal_colour 'pale orange-brown' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.582 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 371 _exptl_absorpt_coefficient_mu 7.368 _exptl_absorpt_correction_type 'SADABS' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4345 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_sigmaI/netI 0.0169 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.99 _reflns_number_total 269 _reflns_number_gt 265 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 1.4.2' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1131P)^2^+12.6965P] 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 0.14(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.7(2) _refine_ls_number_reflns 269 _refine_ls_number_parameters 23 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0895 _refine_ls_R_factor_gt 0.0890 _refine_ls_wR_factor_ref 0.2541 _refine_ls_wR_factor_gt 0.2539 _refine_ls_goodness_of_fit_ref 1.446 _refine_ls_restrained_S_all 1.443 _refine_ls_shift/su_max 0.062 _refine_ls_shift/su_mean 0.017 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 Fe Fe 0.1431(4) 0.1431(4) 0.1431(4) 0.0164(14) Uani 0.99 6 d SP . . Al Al 0.1431(4) 0.1431(4) 0.1431(4) 0.0164(14) Uani 0.01 6 d SP . . As As 0.5000 0.0000 0.0000 0.0192(14) Uani 0.72 8 d SP . . P P 0.5000 0.0000 0.0000 0.0192(14) Uani 0.28 8 d SP . . Ba Ba 0.0000 0.5000 0.5000 0.016(3) Uiso 0.15 8 d SP . . K K 0.0000 0.5000 0.5000 0.016(3) Uiso 0.01 8 d SP . . Na Na 0.0000 0.5000 0.5000 0.016(3) Uiso 0.01 8 d SP . . O1 O 0.1244(17) 0.387(2) 0.1244(17) 0.031(4) Uani 1 2 d S . . O2 O 0.8877(17) 0.8877(17) 0.8877(17) 0.010(4) Uani 1 6 d SD . . H H 0.831(2) 0.831(2) 0.831(2) 0.014 Uiso 1 6 d SD . . W1 O 0.688(12) 0.688(12) 0.688(12) 0.03(4) Uiso 0.18 6 d SP . . W2 O 0.198(9) 0.5000 0.5000 0.031(16) Uiso 0.30 4 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 Fe 0.0164(14) 0.0164(14) 0.0164(14) -0.0018(9) -0.0018(9) -0.0018(9) Al 0.0164(14) 0.0164(14) 0.0164(14) -0.0018(9) -0.0018(9) -0.0018(9) As 0.008(2) 0.0245(18) 0.0245(18) 0.000 0.000 0.000 P 0.008(2) 0.0245(18) 0.0245(18) 0.000 0.000 0.000 O1 0.029(5) 0.036(8) 0.029(5) 0.005(5) 0.003(7) 0.005(5) O2 0.010(4) 0.010(4) 0.010(4) 0.000(4) 0.000(4) 0.000(4) _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 Fe O1 1.948(19) 3 ? Fe O1 1.948(19) 2 ? Fe O1 1.948(19) . ? Fe O2 2.058(11) 19_664 ? Fe O2 2.058(11) 7_466 ? Fe O2 2.058(11) 13_646 ? As O1 1.661(19) 9 ? As O1 1.661(19) 15_655 ? As O1 1.661(19) 21_655 ? As O1 1.661(19) 3 ? As K 3.9710(5) 3_545 ? As K 3.9710(5) 3 ? As K 3.9710(5) 2_554 ? As K 3.9710(5) 2 ? P O1 1.661(19) 9 ? P O1 1.661(19) 15_655 ? P O1 1.661(19) 21_655 ? P O1 1.661(19) 3 ? Ba W2 1.57(7) 13_556 ? Ba W2 1.57(7) . ? Ba W1 3.259(16) 7_466 ? Ba W1 3.259(16) 19_665 ? Ba W1 3.259(16) 13_656 ? Ba W1 3.259(16) 1_455 ? Ba O1 3.268(10) 7_566 ? Ba O1 3.268(10) 8_566 ? Ba O1 3.268(10) 14_556 ? Ba O1 3.268(10) 19_565 ? Ba O1 3.268(10) . ? Ba O1 3.268(10) 2 ? K W2 1.57(7) 13_556 ? K W2 1.57(7) . ? K W1 3.259(16) 7_466 ? K W1 3.259(16) 19_665 ? K W1 3.259(16) 13_656 ? K W1 3.259(16) 1_455 ? K O1 3.268(10) 8_566 ? K O1 3.268(10) 7_566 ? K O1 3.268(10) 19_565 ? K O1 3.268(10) 14_556 ? K O1 3.268(10) . ? K O1 3.268(10) 2 ? Na W2 1.57(7) 13_556 ? Na W2 1.57(7) . ? O1 P 1.661(19) 2 ? O1 As 1.661(19) 2 ? O1 W2 3.17(2) . ? O1 Ba 3.268(10) 3 ? O1 K 3.268(10) 3 ? O1 W1 6.77(16) . ? O2 Al 2.058(11) 13_666 ? O2 Fe 2.058(11) 7_666 ? O2 Fe 2.058(11) 13_666 ? O2 Al 2.058(11) 7_666 ? O2 Al 2.058(11) 19_666 ? O2 Fe 2.058(11) 19_666 ? O2 W1 2.74(17) . ? O2 W2 7.00(6) . ? O2 H 0.78(2) . ? W1 Ba 3.259(15) 1_655 ? W1 Ba 3.255(15) 2_565 ? W1 Ba 3.255(15) 3_556 ? W1 K 3.259(15) 1_655 ? W1 K 3.255(15) 2_565 ? W1 K 3.255(15) 3_556 ? W1 W2 4.43(17) . ? 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 O1 Fe O1 98.4(7) 3 2 ? O1 Fe O1 98.4(7) 3 . ? O1 Fe O1 98.4(7) 2 . ? O1 Fe O2 91.9(6) 3 19_664 ? O1 Fe O2 164.1(7) 2 19_664 ? O1 Fe O2 91.9(6) . 19_664 ? O1 Fe O2 164.1(7) 3 7_466 ? O1 Fe O2 91.9(6) 2 7_466 ? O1 Fe O2 91.9(6) . 7_466 ? O2 Fe O2 75.6(9) 19_664 7_466 ? O1 Fe O2 91.9(6) 3 13_646 ? O1 Fe O2 91.9(6) 2 13_646 ? O1 Fe O2 164.1(7) . 13_646 ? O2 Fe O2 75.6(9) 19_664 13_646 ? O2 Fe O2 75.6(9) 7_466 13_646 ? O1 As O1 107.0(6) 9 15_655 ? O1 As O1 107.0(6) 9 21_655 ? O1 As O1 114.5(13) 15_655 21_655 ? O1 As O1 114.5(13) 9 3 ? O1 As O1 107.0(6) 15_655 3 ? O1 As O1 107.0(6) 21_655 3 ? O1 As K 53.5(3) 9 3_545 ? O1 As K 126.5(3) 15_655 3_545 ? O1 As K 53.5(3) 21_655 3_545 ? O1 As K 126.5(3) 3 3_545 ? O1 As K 126.5(3) 9 3 ? O1 As K 53.5(3) 15_655 3 ? O1 As K 126.5(3) 21_655 3 ? O1 As K 53.5(3) 3 3 ? K As K 180.0 3_545 3 ? O1 As K 53.5(3) 9 2_554 ? O1 As K 53.5(3) 15_655 2_554 ? O1 As K 126.5(3) 21_655 2_554 ? O1 As K 126.5(3) 3 2_554 ? K As K 90.0 3_545 2_554 ? K As K 90.0 3 2_554 ? O1 As K 126.5(3) 9 2 ? O1 As K 126.5(3) 15_655 2 ? O1 As K 53.5(3) 21_655 2 ? O1 As K 53.5(3) 3 2 ? K As K 90.0 3_545 2 ? K As K 90.0 3 2 ? K As K 180.0 2_554 2 ? O1 P O1 107.0(6) 9 15_655 ? O1 P O1 107.0(6) 9 21_655 ? O1 P O1 114.5(13) 15_655 21_655 ? O1 P O1 114.5(13) 9 3 ? O1 P O1 107.0(6) 15_655 3 ? O1 P O1 107.0(6) 21_655 3 ? W2 Ba W2 180.000(5) 13_556 . ? W2 Ba W1 41(3) 13_556 7_466 ? W2 Ba W1 139(3) . 7_466 ? W2 Ba W1 139(3) 13_556 19_665 ? W2 Ba W1 41(3) . 19_665 ? W1 Ba W1 125(4) 7_466 19_665 ? W2 Ba W1 139(3) 13_556 13_656 ? W2 Ba W1 41(3) . 13_656 ? W1 Ba W1 125(4) 7_466 13_656 ? W1 Ba W1 81(6) 19_665 13_656 ? W2 Ba W1 41(3) 13_556 1_455 ? W2 Ba W1 139(3) . 1_455 ? W1 Ba W1 81(6) 7_466 1_455 ? W1 Ba W1 125(4) 19_665 1_455 ? W1 Ba W1 125(4) 13_656 1_455 ? W2 Ba O1 107.6(3) 13_556 7_566 ? W2 Ba O1 72.4(3) . 7_566 ? W1 Ba O1 141(2) 7_466 7_566 ? W1 Ba O1 58.5(6) 19_665 7_566 ? W1 Ba O1 93.6(16) 13_656 7_566 ? W1 Ba O1 72(3) 1_455 7_566 ? W2 Ba O1 107.6(3) 13_556 8_566 ? W2 Ba O1 72.4(3) . 8_566 ? W1 Ba O1 141(2) 7_466 8_566 ? W1 Ba O1 93.6(16) 19_665 8_566 ? W1 Ba O1 58.5(6) 13_656 8_566 ? W1 Ba O1 72(3) 1_455 8_566 ? O1 Ba O1 53.6(7) 7_566 8_566 ? W2 Ba O1 72.4(3) 13_556 14_556 ? W2 Ba O1 107.6(3) . 14_556 ? W1 Ba O1 58.5(6) 7_466 14_556 ? W1 Ba O1 72(3) 19_665 14_556 ? W1 Ba O1 141(2) 13_656 14_556 ? W1 Ba O1 93.6(16) 1_455 14_556 ? O1 Ba O1 95.24(17) 7_566 14_556 ? O1 Ba O1 148.1(6) 8_566 14_556 ? W2 Ba O1 72.4(3) 13_556 19_565 ? W2 Ba O1 107.6(3) . 19_565 ? W1 Ba O1 58.5(6) 7_466 19_565 ? W1 Ba O1 141(2) 19_665 19_565 ? W1 Ba O1 72(3) 13_656 19_565 ? W1 Ba O1 93.6(16) 1_455 19_565 ? O1 Ba O1 148.1(6) 7_566 19_565 ? O1 Ba O1 95.24(17) 8_566 19_565 ? O1 Ba O1 114.2(6) 14_556 19_565 ? W2 Ba O1 107.6(3) 13_556 . ? W2 Ba O1 72.4(3) . . ? W1 Ba O1 72(3) 7_466 . ? W1 Ba O1 93.6(16) 19_665 . ? W1 Ba O1 58.5(6) 13_656 . ? W1 Ba O1 141(2) 1_455 . ? O1 Ba O1 144.8(6) 7_566 . ? O1 Ba O1 114.2(6) 8_566 . ? O1 Ba O1 95.24(17) 14_556 . ? O1 Ba O1 48.2(7) 19_565 . ? W2 Ba O1 107.6(3) 13_556 2 ? W2 Ba O1 72.4(3) . 2 ? W1 Ba O1 72(3) 7_466 2 ? W1 Ba O1 58.5(6) 19_665 2 ? W1 Ba O1 93.6(16) 13_656 2 ? W1 Ba O1 141(2) 1_455 2 ? O1 Ba O1 114.2(6) 7_566 2 ? O1 Ba O1 144.8(6) 8_566 2 ? O1 Ba O1 48.2(7) 14_556 2 ? O1 Ba O1 95.24(17) 19_565 2 ? O1 Ba O1 53.6(6) . 2 ? W2 K W2 180.000(5) 13_556 . ? W2 K W1 41(3) 13_556 7_466 ? W2 K W1 139(3) . 7_466 ? W2 K W1 139(3) 13_556 19_665 ? W2 K W1 41(3) . 19_665 ? W1 K W1 125(4) 7_466 19_665 ? W2 K W1 139(3) 13_556 13_656 ? W2 K W1 41(3) . 13_656 ? W1 K W1 125(4) 7_466 13_656 ? W1 K W1 81(6) 19_665 13_656 ? W2 K W1 41(3) 13_556 1_455 ? W2 K W1 139(3) . 1_455 ? W1 K W1 81(6) 7_466 1_455 ? W1 K W1 125(4) 19_665 1_455 ? W1 K W1 125(4) 13_656 1_455 ? W2 K O1 107.6(3) 13_556 8_566 ? W2 K O1 72.4(3) . 8_566 ? W1 K O1 141(2) 7_466 8_566 ? W1 K O1 93.6(16) 19_665 8_566 ? W1 K O1 58.5(6) 13_656 8_566 ? W1 K O1 72(3) 1_455 8_566 ? W2 K O1 107.6(3) 13_556 7_566 ? W2 K O1 72.4(3) . 7_566 ? W1 K O1 141(2) 7_466 7_566 ? W1 K O1 58.5(6) 19_665 7_566 ? W1 K O1 93.6(16) 13_656 7_566 ? W1 K O1 72(3) 1_455 7_566 ? O1 K O1 53.6(7) 8_566 7_566 ? W2 K O1 72.4(3) 13_556 19_565 ? W2 K O1 107.6(3) . 19_565 ? W1 K O1 58.5(6) 7_466 19_565 ? W1 K O1 141(2) 19_665 19_565 ? W1 K O1 72(3) 13_656 19_565 ? W1 K O1 93.6(16) 1_455 19_565 ? O1 K O1 95.24(17) 8_566 19_565 ? O1 K O1 148.1(6) 7_566 19_565 ? W2 K O1 72.4(3) 13_556 14_556 ? W2 K O1 107.6(3) . 14_556 ? W1 K O1 58.5(6) 7_466 14_556 ? W1 K O1 72(3) 19_665 14_556 ? W1 K O1 141(2) 13_656 14_556 ? W1 K O1 93.6(16) 1_455 14_556 ? O1 K O1 148.1(6) 8_566 14_556 ? O1 K O1 95.24(17) 7_566 14_556 ? O1 K O1 114.2(6) 19_565 14_556 ? W2 K O1 107.6(3) 13_556 . ? W2 K O1 72.4(3) . . ? W1 K O1 72(3) 7_466 . ? W1 K O1 93.6(16) 19_665 . ? W1 K O1 58.5(6) 13_656 . ? W1 K O1 141(2) 1_455 . ? O1 K O1 114.2(6) 8_566 . ? O1 K O1 144.8(6) 7_566 . ? O1 K O1 48.2(7) 19_565 . ? O1 K O1 95.24(17) 14_556 . ? W2 K O1 107.6(3) 13_556 2 ? W2 K O1 72.4(3) . 2 ? W1 K O1 72(3) 7_466 2 ? W1 K O1 58.5(6) 19_665 2 ? W1 K O1 93.6(16) 13_656 2 ? W1 K O1 141(2) 1_455 2 ? O1 K O1 144.8(6) 8_566 2 ? O1 K O1 114.2(6) 7_566 2 ? O1 K O1 95.24(17) 19_565 2 ? O1 K O1 48.2(7) 14_556 2 ? O1 K O1 53.6(6) . 2 ? W2 Na W2 180.000(5) 13_556 . ? P O1 As 0.0 2 2 ? P O1 Fe 128.9(11) 2 . ? As O1 Fe 128.9(11) 2 . ? P O1 W2 121.1(10) 2 . ? As O1 W2 121.1(10) 2 . ? Fe O1 W2 101.3(7) . . ? P O1 K 102.4(5) 2 . ? As O1 K 102.4(5) 2 . ? Fe O1 K 103.1(4) . . ? W2 O1 K 28.2(13) . . ? P O1 Ba 102.4(5) 2 . ? As O1 Ba 102.4(5) 2 . ? Fe O1 Ba 103.1(4) . . ? W2 O1 Ba 28.2(13) . . ? K O1 Ba 0.0 . . ? P O1 Ba 102.4(5) 2 3 ? As O1 Ba 102.4(5) 2 3 ? Fe O1 Ba 103.1(4) . 3 ? W2 O1 Ba 92.2(13) . 3 ? K O1 Ba 118.4(6) . 3 ? Ba O1 Ba 118.4(6) . 3 ? P O1 K 102.4(5) 2 3 ? As O1 K 102.4(5) 2 3 ? Fe O1 K 103.1(4) . 3 ? W2 O1 K 92.2(13) . 3 ? K O1 K 118.4(6) . 3 ? Ba O1 K 118.4(6) . 3 ? Ba O1 K 0.0 3 3 ? P O1 W1 126.6(8) 2 . ? As O1 W1 126.6(8) 2 . ? Fe O1 W1 104.5(8) . . ? W2 O1 W1 32.4(13) . . ? K O1 W1 59.9(3) . . ? Ba O1 W1 59.9(3) . . ? Ba O1 W1 60.0(3) 3 . ? K O1 W1 60.0(3) 3 . ? Al O2 Fe 102.7(7) 13_666 7_666 ? Al O2 Fe 0.00(16) 13_666 13_666 ? Fe O2 Fe 102.7(7) 7_666 13_666 ? Al O2 Al 102.7(7) 13_666 7_666 ? Fe O2 Al 0.0(3) 7_666 7_666 ? Fe O2 Al 102.7(7) 13_666 7_666 ? Al O2 Al 102.7(7) 13_666 19_666 ? Fe O2 Al 102.7(7) 7_666 19_666 ? Fe O2 Al 102.7(7) 13_666 19_666 ? Al O2 Al 102.7(7) 7_666 19_666 ? Al O2 Fe 102.7(7) 13_666 19_666 ? Fe O2 Fe 102.7(7) 7_666 19_666 ? Fe O2 Fe 102.7(7) 13_666 19_666 ? Al O2 Fe 102.7(7) 7_666 19_666 ? Al O2 Fe 0.00(16) 19_666 19_666 ? Al O2 W1 115.6(6) 13_666 . ? Fe O2 W1 115.6(6) 7_666 . ? Fe O2 W1 115.6(6) 13_666 . ? Al O2 W1 115.6(6) 7_666 . ? Al O2 W1 115.6(6) 19_666 . ? Fe O2 W1 115.6(6) 19_666 . ? Al O2 W2 106.8(6) 13_666 . ? Fe O2 W2 131.9(7) 7_666 . ? Fe O2 W2 106.8(6) 13_666 . ? Al O2 W2 131.9(7) 7_666 . ? Al O2 W2 106.8(6) 19_666 . ? Fe O2 W2 106.8(6) 19_666 . ? W1 O2 W2 16.2(4) . . ? Al O2 H 115.6(6) 13_666 . ? Fe O2 H 115.6(6) 7_666 . ? Fe O2 H 115.6(6) 13_666 . ? Al O2 H 115.6(6) 7_666 . ? Al O2 H 115.6(6) 19_666 . ? Fe O2 H 115.6(6) 19_666 . ? W1 O2 H 0.1(8) . . ? W2 O2 H 16.3(4) . . ? O2 W1 Ba 95(3) . 1_655 ? O2 W1 Ba 95(3) . 2_565 ? Ba W1 Ba 119.1(9) 1_655 2_565 ? O2 W1 Ba 95(3) . 3_556 ? Ba W1 Ba 119.1(9) 1_655 3_556 ? Ba W1 Ba 119.2(9) 2_565 3_556 ? O2 W1 K 95(3) . 1_655 ? Ba W1 K 0.0 1_655 1_655 ? Ba W1 K 119.1(9) 2_565 1_655 ? Ba W1 K 119.1(9) 3_556 1_655 ? O2 W1 K 95(3) . 2_565 ? Ba W1 K 119.1(9) 1_655 2_565 ? Ba W1 K 0.0 2_565 2_565 ? Ba W1 K 119.2(9) 3_556 2_565 ? K W1 K 119.1(9) 1_655 2_565 ? O2 W1 K 95(3) . 3_556 ? Ba W1 K 119.1(9) 1_655 3_556 ? Ba W1 K 119.2(9) 2_565 3_556 ? Ba W1 K 0.0 3_556 3_556 ? K W1 K 119.1(9) 1_655 3_556 ? K W1 K 119.2(9) 2_565 3_556 ? O2 W1 W2 153.8(10) . . ? Ba W1 W2 111(4) 1_655 . ? Ba W1 W2 72(2) 2_565 . ? Ba W1 W2 72(2) 3_556 . ? K W1 W2 111(4) 1_655 . ? K W1 W2 72(2) 2_565 . ? K W1 W2 72(2) 3_556 . ? O2 W1 O1 165.5(4) . . ? Ba W1 O1 92(3) 1_655 . ? Ba W1 O1 70(3) 2_565 . ? Ba W1 O1 92(3) 3_556 . ? K W1 O1 92(3) 1_655 . ? K W1 O1 70(3) 2_565 . ? K W1 O1 92(3) 3_556 . ? W2 W1 O1 22.5(9) . . ? Na W2 Ba 0.0 . . ? Na W2 K 0.0 . . ? Ba W2 K 0.0 . . ? Na W2 O1 79.4(13) . . ? Ba W2 O1 79.4(13) . . ? K W2 O1 79.4(13) . . ? Na W2 W1 151.5(10) . . ? Ba W2 W1 151.5(10) . . ? K W2 W1 151.5(10) . . ? O1 W2 W1 125.1(18) . . ? Na W2 O2 141.5(4) . . ? Ba W2 O2 141.5(4) . . ? K W2 O2 141.5(4) . . ? O1 W2 O2 133.1(15) . . ? W1 W2 O2 9.9(10) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.852 _refine_diff_density_min -3.559 _refine_diff_density_rms 0.472