 
data_piec1_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H3.33 Al6.33 B3 Ca0.12 F0.21 Fe0.04 Mg2.55 Na0.75 O30.79 Si6' 
_chemical_formula_weight          958.11 
 
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' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 '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' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 '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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 '-y+2/3, -x+1/3, z+1/3' 
 '-x+y+2/3, y+1/3, z+1/3' 
 'x+2/3, x-y+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-y+1/3, -x+2/3, z+2/3' 
 '-x+y+1/3, y+2/3, z+2/3' 
 'x+1/3, x-y+2/3, z+2/3' 
 
_cell_length_a                    15.9160(10) 
_cell_length_b                    15.9160(10) 
_cell_length_c                    7.1800(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      1575.2(3) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     293(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     3.030 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1425 
_exptl_absorpt_coefficient_mu     0.980 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_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             30871 
_diffrn_reflns_av_R_equivalents   0.0281 
_diffrn_reflns_av_sigmaI/netI     0.0130 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          3.20 
_diffrn_reflns_theta_max          39.98 
_reflns_number_total              2330 
_reflns_number_gt                 2288 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0214P)²+0.9782P] where P=(Fo²+2Fc²)/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        0.00000(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.05(6) 
_refine_ls_number_reflns          2330 
_refine_ls_number_parameters      94 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0196 
_refine_ls_R_factor_gt            0.0188 
_refine_ls_wR_factor_ref          0.0439 
_refine_ls_wR_factor_gt           0.0437 
_refine_ls_goodness_of_fit_ref    1.160 
_refine_ls_restrained_S_all       1.162 
_refine_ls_shift/su_max           2.192 
_refine_ls_shift/su_mean          0.023 
 
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 
Na Na 0.0000 0.0000 0.23365(18) 0.0192(3) Uani 0.745(6) 6 d SP . . 
Ca Ca 0.0000 0.0000 0.23365(18) 0.0192(3) Uani 0.12 6 d SP . . 
MgY Mg 0.12461(3) 0.062304(15) 0.63230(7) 0.00620(13) Uani 0.949(3) 2 d SP . . 
FeY Fe 0.12461(3) 0.062304(15) 0.63230(7) 0.00620(13) Uani 0.051(3) 2 d SP . . 
AlZ Al 0.297858(19) 0.261510(19) 0.61170(5) 0.00440(5) Uani 0.89 1 d P . . 
MgZ Mg 0.297858(19) 0.261510(19) 0.61170(5) 0.00440(5) Uani 0.11 1 d P . . 
B B 0.10983(4) 0.21965(9) 0.45471(18) 0.00540(17) Uani 1 2 d S . . 
Si Si 0.191762(15) 0.189858(16) 0.0000 0.00407(4) Uani 1 1 d . . . 
O1 O 0.0000 0.0000 0.7722(2) 0.0119(3) Uani 0.79 6 d SPD . . 
F1 F 0.0000 0.0000 0.7722(2) 0.0119(3) Uani 0.21 6 d SP . . 
H1 H 0.0000 0.0000 0.907(3) 0.014 Uiso 0.33 6 d SPD . . 
O2 O 0.06091(3) 0.12182(7) 0.48589(14) 0.01019(16) Uani 1 2 d S . . 
O3 O 0.26408(9) 0.13204(4) 0.51079(14) 0.01214(16) Uani 1 2 d SD . . 
H3 H 0.2609(17) 0.1304(9) 0.383(2) 0.015 Uiso 1 2 d SD . . 
O4 O 0.09331(4) 0.18662(7) 0.07100(14) 0.00918(14) Uani 1 2 d S . . 
O5 O 0.18430(7) 0.09215(4) 0.09273(13) 0.00915(14) Uani 1 2 d S . . 
O6 O 0.19540(5) 0.18529(5) 0.77746(9) 0.00751(10) Uani 1 1 d . . . 
O7 O 0.28507(4) 0.28484(4) 0.07927(9) 0.00728(9) Uani 1 1 d . . . 
O8 O 0.20946(5) 0.27022(5) 0.44096(10) 0.00832(10) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Na O2 2.4697(14) . ? 
Na O2 2.4697(14) 2 ? 
Na O2 2.4697(14) 3 ? 
Na O5 2.7345(11) 3 ? 
Na O5 2.7345(11) 2 ? 
Na O5 2.7345(11) . ? 
Na O4 2.8250(12) 2 ? 
Na O4 2.8250(12) . ? 
Na O4 2.8250(12) 3 ? 
Na MgY 3.3381(13) . ? 
Na FeY 3.3381(13) 2 ? 
MgY O2 1.9976(7) . ? 
MgY O2 1.9976(7) 3 ? 
MgY O1 1.9895(10) . ? 
MgY O6 1.9955(7) . ? 
MgY O6 1.9955(7) 6 ? 
MgY O3 2.1112(12) . ? 
MgY B 2.9227(11) . ? 
MgY B 2.9227(11) 3 ? 
MgY FeY 2.9749(7) 3 ? 
MgY MgY 2.9749(7) 3 ? 
MgY FeY 2.9749(7) 2 ? 
AlZ O6 1.8892(7) . ? 
AlZ O7 1.9005(7) 8 ? 
AlZ O8 1.8920(7) 8 ? 
AlZ O8 1.9227(7) . ? 
AlZ O7 1.9556(7) 15 ? 
AlZ O3 1.9880(5) . ? 
AlZ AlZ 2.9442(4) 15_554 ? 
AlZ MgZ 2.9442(4) 15_554 ? 
AlZ AlZ 2.9442(4) 8 ? 
AlZ MgZ 2.9442(4) 8 ? 
B O2 1.3669(16) . ? 
B O8 1.3769(9) . ? 
B O8 1.3769(9) 5 ? 
B MgY 2.9227(11) 2 ? 
Si O7 1.6030(6) . ? 
Si O6 1.6019(7) 1_554 ? 
Si O4 1.6239(4) . ? 
Si O5 1.6405(5) . ? 
Si MgZ 3.1845(4) 15_554 ? 
Si MgZ 3.1622(5) 1_554 ? 
Si MgY 3.1724(5) 1_554 ? 
Si MgZ 3.1878(4) 8_554 ? 
O1 FeY 1.9895(10) 3 ? 
O1 MgY 1.9895(10) 3 ? 
O1 FeY 1.9895(10) 2 ? 
O1 MgY 1.9895(10) 2 ? 
O1 H1 0.97(2) . ? 
O2 FeY 1.9976(7) 2 ? 
O2 MgY 1.9976(7) 2 ? 
O3 MgZ 1.9880(5) 6 ? 
O3 AlZ 1.9880(5) 6 ? 
O3 H3 0.920(16) . ? 
O4 Si 1.6239(4) 5 ? 
O5 Si 1.6405(5) 6 ? 
O6 Si 1.6019(7) 1_556 ? 
O7 MgZ 1.9005(7) 15_554 ? 
O7 AlZ 1.9005(7) 15_554 ? 
O7 AlZ 1.9556(7) 8_554 ? 
O7 MgZ 1.9556(7) 8_554 ? 
O8 MgZ 1.8921(7) 15_554 ? 
O8 AlZ 1.8921(7) 15_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 
O2 Na O2 72.14(5) . 2 ? 
O2 Na O2 72.14(5) . 3 ? 
O2 Na O2 72.14(5) 2 3 ? 
O2 Na O5 154.55(5) . 3 ? 
O2 Na O5 87.45(2) 2 3 ? 
O2 Na O5 87.45(2) 3 3 ? 
O2 Na O5 87.45(2) . 2 ? 
O2 Na O5 87.45(2) 2 2 ? 
O2 Na O5 154.55(5) 3 2 ? 
O5 Na O5 107.14(3) 3 2 ? 
O2 Na O5 87.45(2) . . ? 
O2 Na O5 154.55(5) 2 . ? 
O2 Na O5 87.45(2) 3 . ? 
O5 Na O5 107.14(3) 3 . ? 
O5 Na O5 107.14(3) 2 . ? 
O2 Na O4 127.78(2) . 2 ? 
O2 Na O4 71.58(3) 2 2 ? 
O2 Na O4 127.78(2) 3 2 ? 
O5 Na O4 54.835(13) 3 2 ? 
O5 Na O4 54.835(13) 2 2 ? 
O5 Na O4 133.86(6) . 2 ? 
O2 Na O4 71.58(3) . . ? 
O2 Na O4 127.78(2) 2 . ? 
O2 Na O4 127.78(2) 3 . ? 
O5 Na O4 133.86(6) 3 . ? 
O5 Na O4 54.835(13) 2 . ? 
O5 Na O4 54.835(13) . . ? 
O4 Na O4 104.10(4) 2 . ? 
O2 Na O4 127.78(2) . 3 ? 
O2 Na O4 127.78(2) 2 3 ? 
O2 Na O4 71.58(3) 3 3 ? 
O5 Na O4 54.835(13) 3 3 ? 
O5 Na O4 133.86(6) 2 3 ? 
O5 Na O4 54.835(13) . 3 ? 
O4 Na O4 104.10(4) 2 3 ? 
O4 Na O4 104.10(4) . 3 ? 
O2 Na MgY 36.51(2) . . ? 
O2 Na MgY 73.80(4) 2 . ? 
O2 Na MgY 36.51(2) 3 . ? 
O5 Na MgY 123.80(3) 3 . ? 
O5 Na MgY 123.80(3) 2 . ? 
O5 Na MgY 80.75(3) . . ? 
O4 Na MgY 145.38(4) 2 . ? 
O4 Na MgY 96.90(2) . . ? 
O4 Na MgY 96.90(2) 3 . ? 
O2 Na FeY 36.51(2) . 2 ? 
O2 Na FeY 36.51(2) 2 2 ? 
O2 Na FeY 73.80(4) 3 2 ? 
O5 Na FeY 123.80(3) 3 2 ? 
O5 Na FeY 80.75(3) 2 2 ? 
O5 Na FeY 123.80(3) . 2 ? 
O4 Na FeY 96.90(2) 2 2 ? 
O4 Na FeY 96.90(2) . 2 ? 
O4 Na FeY 145.38(4) 3 2 ? 
MgY Na FeY 52.92(2) . 2 ? 
O2 MgY O2 93.43(6) . 3 ? 
O2 MgY O1 83.46(4) . . ? 
O2 MgY O1 83.46(4) 3 . ? 
O2 MgY O6 88.92(3) . . ? 
O2 MgY O6 176.70(4) 3 . ? 
O1 MgY O6 99.12(4) . . ? 
O2 MgY O6 176.70(4) . 6 ? 
O2 MgY O6 88.92(3) 3 6 ? 
O1 MgY O6 99.12(4) . 6 ? 
O6 MgY O6 88.63(4) . 6 ? 
O2 MgY O3 100.53(3) . . ? 
O2 MgY O3 100.53(3) 3 . ? 
O1 MgY O3 174.10(5) . . ? 
O6 MgY O3 76.73(3) . . ? 
O6 MgY O3 76.73(3) 6 . ? 
O2 MgY B 24.04(3) . . ? 
O2 MgY B 113.13(4) 3 . ? 
O1 MgY B 99.21(2) . . ? 
O6 MgY B 68.61(3) . . ? 
O6 MgY B 152.71(3) 6 . ? 
O3 MgY B 83.29(2) . . ? 
O2 MgY B 113.13(4) . 3 ? 
O2 MgY B 24.04(3) 3 3 ? 
O1 MgY B 99.21(2) . 3 ? 
O6 MgY B 152.71(3) . 3 ? 
O6 MgY B 68.61(3) 6 3 ? 
O3 MgY B 83.29(2) . 3 ? 
B MgY B 127.56(5) . 3 ? 
O2 MgY FeY 89.04(3) . 3 ? 
O2 MgY FeY 41.87(2) 3 3 ? 
O1 MgY FeY 41.61(3) . 3 ? 
O6 MgY FeY 140.61(2) . 3 ? 
O6 MgY FeY 94.25(2) 6 3 ? 
O3 MgY FeY 142.057(17) . 3 ? 
B MgY FeY 112.841(18) . 3 ? 
B MgY FeY 59.407(15) 3 3 ? 
O2 MgY MgY 89.04(3) . 3 ? 
O2 MgY MgY 41.87(2) 3 3 ? 
O1 MgY MgY 41.61(3) . 3 ? 
O6 MgY MgY 140.61(2) . 3 ? 
O6 MgY MgY 94.25(2) 6 3 ? 
O3 MgY MgY 142.057(17) . 3 ? 
B MgY MgY 112.841(18) . 3 ? 
B MgY MgY 59.407(15) 3 3 ? 
FeY MgY MgY 0.00(3) 3 3 ? 
O2 MgY FeY 41.87(2) . 2 ? 
O2 MgY FeY 89.04(3) 3 2 ? 
O1 MgY FeY 41.61(3) . 2 ? 
O6 MgY FeY 94.25(2) . 2 ? 
O6 MgY FeY 140.61(2) 6 2 ? 
O3 MgY FeY 142.057(17) . 2 ? 
B MgY FeY 59.407(15) . 2 ? 
B MgY FeY 112.841(18) 3 2 ? 
FeY MgY FeY 60.0 3 2 ? 
MgY MgY FeY 60.0 3 2 ? 
O6 AlZ O7 169.14(3) . 8 ? 
O6 AlZ O8 94.61(3) . 8 ? 
O7 AlZ O8 96.19(3) 8 8 ? 
O6 AlZ O8 91.15(3) . . ? 
O7 AlZ O8 78.23(3) 8 . ? 
O8 AlZ O8 171.67(3) 8 . ? 
O6 AlZ O7 92.91(3) . 15 ? 
O7 AlZ O7 90.538(15) 8 15 ? 
O8 AlZ O7 77.62(3) 8 15 ? 
O8 AlZ O7 96.11(3) . 15 ? 
O6 AlZ O3 82.23(4) . . ? 
O7 AlZ O3 95.48(4) 8 . ? 
O8 AlZ O3 95.92(4) 8 . ? 
O8 AlZ O3 90.80(4) . . ? 
O7 AlZ O3 171.64(3) 15 . ? 
O6 AlZ AlZ 129.17(3) . 15_554 ? 
O7 AlZ AlZ 40.920(19) 8 15_554 ? 
O8 AlZ AlZ 133.78(2) 8 15_554 ? 
O8 AlZ AlZ 39.11(2) . 15_554 ? 
O7 AlZ AlZ 85.18(2) 15 15_554 ? 
O3 AlZ AlZ 103.16(3) . 15_554 ? 
O6 AlZ MgZ 129.17(3) . 15_554 ? 
O7 AlZ MgZ 40.920(19) 8 15_554 ? 
O8 AlZ MgZ 133.78(2) 8 15_554 ? 
O8 AlZ MgZ 39.11(2) . 15_554 ? 
O7 AlZ MgZ 85.18(2) 15 15_554 ? 
O3 AlZ MgZ 103.16(3) . 15_554 ? 
AlZ AlZ MgZ 0.000(13) 15_554 15_554 ? 
O6 AlZ AlZ 85.72(2) . 8 ? 
O7 AlZ AlZ 103.37(2) 8 8 ? 
O8 AlZ AlZ 39.86(2) 8 8 ? 
O8 AlZ AlZ 135.03(2) . 8 ? 
O7 AlZ AlZ 39.536(19) 15 8 ? 
O3 AlZ AlZ 132.81(3) . 8 ? 
AlZ AlZ AlZ 119.419(14) 15_554 8 ? 
MgZ AlZ AlZ 119.419(14) 15_554 8 ? 
O6 AlZ MgZ 85.72(2) . 8 ? 
O7 AlZ MgZ 103.37(2) 8 8 ? 
O8 AlZ MgZ 39.86(2) 8 8 ? 
O8 AlZ MgZ 135.03(2) . 8 ? 
O7 AlZ MgZ 39.536(19) 15 8 ? 
O3 AlZ MgZ 132.81(3) . 8 ? 
AlZ AlZ MgZ 119.419(14) 15_554 8 ? 
MgZ AlZ MgZ 119.419(14) 15_554 8 ? 
AlZ AlZ MgZ 0.000(8) 8 8 ? 
O6 AlZ MgY 41.01(2) . . ? 
O7 AlZ MgY 132.43(2) 8 . ? 
O8 AlZ MgY 110.51(2) 8 . ? 
O8 AlZ MgY 77.75(2) . . ? 
O7 AlZ MgY 132.37(2) 15 . ? 
O3 AlZ MgY 44.82(3) . . ? 
AlZ AlZ MgY 112.711(13) 15_554 . ? 
MgZ AlZ MgY 112.711(13) 15_554 . ? 
AlZ AlZ MgY 122.531(13) 8 . ? 
MgZ AlZ MgY 122.531(13) 8 . ? 
O2 B O8 120.74(5) . . ? 
O2 B O8 120.74(5) . 5 ? 
O8 B O8 118.50(10) . 5 ? 
O2 B MgY 36.53(3) . . ? 
O8 B MgY 88.26(4) . . ? 
O8 B MgY 147.60(7) 5 . ? 
O2 B MgY 36.53(3) . 2 ? 
O8 B MgY 147.60(7) . 2 ? 
O8 B MgY 88.26(4) 5 2 ? 
MgY B MgY 61.19(3) . 2 ? 
O7 Si O6 111.07(3) . 1_554 ? 
O7 Si O4 110.04(4) . . ? 
O6 Si O4 111.59(4) 1_554 . ? 
O7 Si O5 110.10(4) . . ? 
O6 Si O5 110.42(4) 1_554 . ? 
O4 Si O5 103.37(5) . . ? 
O7 Si MgZ 26.97(2) . 15_554 ? 
O6 Si MgZ 130.68(3) 1_554 15_554 ? 
O4 Si MgZ 84.20(4) . 15_554 ? 
O5 Si MgZ 110.46(3) . 15_554 ? 
O7 Si MgZ 84.09(3) . 1_554 ? 
O6 Si MgZ 27.38(2) 1_554 1_554 ? 
O4 Si MgZ 128.39(4) . 1_554 ? 
O5 Si MgZ 118.18(3) . 1_554 ? 
MgZ Si MgZ 106.475(11) 15_554 1_554 ? 
O7 Si MgY 139.09(3) . 1_554 ? 
O6 Si MgY 31.69(2) 1_554 1_554 ? 
O4 Si MgY 103.29(4) . 1_554 ? 
O5 Si MgY 83.66(3) . 1_554 ? 
MgZ Si MgY 162.342(11) 15_554 1_554 ? 
MgZ Si MgY 56.313(12) 1_554 1_554 ? 
O7 Si MgZ 29.36(2) . 8_554 ? 
O6 Si MgZ 82.58(2) 1_554 8_554 ? 
O4 Si MgZ 130.19(4) . 8_554 ? 
O5 Si MgZ 116.17(4) . 8_554 ? 
MgZ Si MgZ 55.035(6) 15_554 8_554 ? 
MgZ Si MgZ 55.246(7) 1_554 8_554 ? 
MgY Si MgZ 109.775(12) 1_554 8_554 ? 
O7 Si Na 130.27(3) . . ? 
O6 Si Na 118.61(3) 1_554 . ? 
O4 Si Na 53.55(4) . . ? 
O5 Si Na 50.43(3) . . ? 
MgZ Si Na 108.40(2) 15_554 . ? 
MgZ Si Na 144.98(2) 1_554 . ? 
MgY Si Na 88.67(2) 1_554 . ? 
MgZ Si Na 156.95(2) 8_554 . ? 
FeY O1 MgY 0.000(18) 3 3 ? 
FeY O1 FeY 96.77(6) 3 2 ? 
MgY O1 FeY 96.77(6) 3 2 ? 
FeY O1 MgY 96.77(6) 3 2 ? 
MgY O1 MgY 96.77(6) 3 2 ? 
FeY O1 MgY 0.00(3) 2 2 ? 
FeY O1 MgY 96.77(6) 3 . ? 
MgY O1 MgY 96.77(6) 3 . ? 
FeY O1 MgY 96.77(6) 2 . ? 
MgY O1 MgY 96.77(6) 2 . ? 
FeY O1 H1 120.31(4) 3 . ? 
MgY O1 H1 120.31(4) 3 . ? 
FeY O1 H1 120.31(4) 2 . ? 
MgY O1 H1 120.31(4) 2 . ? 
MgY O1 H1 120.31(4) . . ? 
B O2 MgY 119.43(5) . . ? 
B O2 FeY 119.43(5) . 2 ? 
MgY O2 FeY 96.25(5) . 2 ? 
B O2 MgY 119.43(5) . 2 ? 
MgY O2 MgY 96.25(5) . 2 ? 
FeY O2 MgY 0.000(9) 2 2 ? 
B O2 Na 123.41(8) . . ? 
MgY O2 Na 96.13(4) . . ? 
FeY O2 Na 96.13(4) 2 . ? 
MgY O2 Na 96.13(4) 2 . ? 
AlZ O3 MgZ 128.66(6) . 6 ? 
AlZ O3 AlZ 128.66(6) . 6 ? 
MgZ O3 AlZ 0.000(8) 6 6 ? 
AlZ O3 MgY 93.59(3) . . ? 
MgZ O3 MgY 93.59(3) 6 . ? 
AlZ O3 MgY 93.59(3) 6 . ? 
AlZ O3 H3 112.0(3) . . ? 
MgZ O3 H3 112.0(3) 6 . ? 
AlZ O3 H3 112.0(3) 6 . ? 
MgY O3 H3 111.6(15) . . ? 
Si O4 Si 143.27(7) . 5 ? 
Si O4 Na 98.90(4) . . ? 
Si O4 Na 98.90(4) 5 . ? 
Si O5 Si 131.51(6) 6 . ? 
Si O5 Na 102.03(4) 6 . ? 
Si O5 Na 102.03(4) . . ? 
Si O6 AlZ 129.68(4) 1_556 . ? 
Si O6 MgY 123.37(4) 1_556 . ? 
AlZ O6 MgY 100.58(3) . . ? 
Si O7 MgZ 130.53(4) . 15_554 ? 
Si O7 AlZ 130.53(4) . 15_554 ? 
MgZ O7 AlZ 0.00(2) 15_554 15_554 ? 
Si O7 AlZ 126.94(4) . 8_554 ? 
MgZ O7 AlZ 99.54(3) 15_554 8_554 ? 
AlZ O7 AlZ 99.54(3) 15_554 8_554 ? 
Si O7 MgZ 126.94(4) . 8_554 ? 
MgZ O7 MgZ 99.54(3) 15_554 8_554 ? 
AlZ O7 MgZ 99.54(3) 15_554 8_554 ? 
AlZ O7 MgZ 0.00(3) 8_554 8_554 ? 
B O8 MgZ 133.18(6) . 15_554 ? 
B O8 AlZ 133.18(6) . 15_554 ? 
MgZ O8 AlZ 0.00(2) 15_554 15_554 ? 
B O8 AlZ 125.63(6) . . ? 
MgZ O8 AlZ 101.03(3) 15_554 . ? 
AlZ O8 AlZ 101.03(3) 15_554 . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              39.98 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.490 
_refine_diff_density_min   -0.378 
_refine_diff_density_rms    0.073 
