 
data_tm95 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H3.33 Al7 B3 F Fe0.67 Li Na0.83 O230 Si6' 
_chemical_formula_weight          955.49 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O2'   0.0080   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' 
 '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' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Li'  'Li'  -0.0003   0.0001 
 '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                    15.8933(2) 
_cell_length_b                    15.8933(2) 
_cell_length_c                    7.12220(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      1558.02(4) 
_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           0.33 
_exptl_crystal_size_mid           0.32 
_exptl_crystal_size_min           0.31 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.055 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1595 
_exptl_absorpt_coefficient_mu     1.668 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.6091 
_exptl_absorpt_correction_T_max   0.6259 
_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             12117 
_diffrn_reflns_av_R_equivalents   0.0211 
_diffrn_reflns_av_sigmaI/netI     0.0167 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.56 
_diffrn_reflns_theta_max          40.42 
_reflns_number_total              2279 
_reflns_number_gt                 2254 
_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^)+(0.0170P)^2^+0.7522P] 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        0.00410(18) 
_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    0.215(11) 
_refine_ls_number_reflns          2279 
_refine_ls_number_parameters      91 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0150 
_refine_ls_R_factor_gt            0.0148 
_refine_ls_wR_factor_ref          0.0375 
_refine_ls_wR_factor_gt           0.0374 
_refine_ls_goodness_of_fit_ref    1.094 
_refine_ls_restrained_S_all       1.094 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
NaX Na 0.0000 0.0000 0.23648(16) 0.0205(3) Uani 0.915(5) 6 d SP . . 
FeY Fe 0.12377(3) 0.061886(13) 0.62862(6) 0.00948(8) Uani 0.4386(12) 2 d SP . . 
LiY Li 0.12377(3) 0.061886(13) 0.62862(6) 0.00948(8) Uani 0.5614(12) 2 d SP . . 
AlZ Al 0.297451(16) 0.260633(17) 0.61131(4) 0.00612(4) Uani 1 1 d . . . 
B B 0.10945(4) 0.21890(8) 0.45525(15) 0.00665(15) Uani 1 2 d S . . 
Si Si 0.191977(13) 0.189963(14) 0.0000 0.00495(4) Uani 1 1 d . . . 
F1 F 0.02288(13) 0.01144(7) 0.7847(3) 0.0138(4) Uiso 0.33 2 d SP . . 
O2 O2 0.06993(9) 0.12159(7) 0.48469(13) 0.00845(18) Uiso 0.50 1 d P . . 
O3 O2 0.26853(7) 0.13426(3) 0.50940(11) 0.01020(13) Uani 1 2 d S . . 
H3 H 0.2496(15) 0.1248(7) 0.394(3) 0.015 Uiso 1 2 d S . . 
O4 O2 0.09316(3) 0.18633(6) 0.07170(11) 0.00815(12) Uani 1 2 d S . . 
O5 O2 0.18644(6) 0.09322(3) 0.09399(11) 0.00820(12) Uani 1 2 d S . . 
O6 O2 0.19673(4) 0.18650(4) 0.77569(8) 0.00739(8) Uani 1 1 d . . . 
O7 O2 0.28571(4) 0.28581(4) 0.08019(7) 0.00630(8) Uani 1 1 d . . . 
O8 O2 0.20983(4) 0.27046(4) 0.44134(8) 0.00755(8) Uani 1 1 d . . . 
 
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 
NaX 0.0233(4) 0.0233(4) 0.0149(5) 0.000 0.000 0.0116(2) 
FeY 0.00924(14) 0.00799(11) 0.01162(14) -0.00057(5) -0.00114(9) 0.00462(7) 
LiY 0.00924(14) 0.00799(11) 0.01162(14) -0.00057(5) -0.00114(9) 0.00462(7) 
AlZ 0.00626(9) 0.00734(9) 0.00525(7) 0.00060(6) 0.00007(6) 0.00378(7) 
B 0.0071(3) 0.0062(4) 0.0064(3) 0.0004(3) 0.00020(14) 0.00311(18) 
Si 0.00483(7) 0.00480(7) 0.00522(6) -0.00018(6) 0.00011(6) 0.00240(6) 
O3 0.0198(4) 0.0092(2) 0.0052(2) -0.00016(12) -0.0003(2) 0.00988(19) 
O4 0.00655(19) 0.0119(3) 0.0078(2) -0.0011(2) -0.00054(12) 0.00594(16) 
O5 0.0133(3) 0.00624(18) 0.0075(3) 0.00030(11) 0.0006(2) 0.00663(16) 
O6 0.00704(19) 0.0087(2) 0.00487(17) -0.00028(15) 0.00028(14) 0.00274(16) 
O7 0.00556(18) 0.00548(18) 0.00601(18) -0.00112(14) 0.00038(14) 0.00137(15) 
O8 0.00556(19) 0.0103(2) 0.00750(17) 0.00329(15) 0.00114(15) 0.00449(17) 
 
_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 
NaX O2 2.4387(12) . ? 
NaX O2 2.4387(12) 5 ? 
NaX O2 2.4387(12) 6 ? 
NaX O2 2.4387(12) 3 ? 
NaX O2 2.4387(12) 4 ? 
NaX O2 2.4387(12) 2 ? 
NaX O5 2.7594(9) 2 ? 
NaX O5 2.7595(9) . ? 
NaX O5 2.7595(9) 3 ? 
NaX O4 2.8204(10) 2 ? 
NaX O4 2.8204(10) 3 ? 
NaX O4 2.8204(10) . ? 
FeY F1 1.7788(19) . ? 
FeY O2 1.8696(11) . ? 
FeY O2 1.8697(11) 6 ? 
FeY O6 2.0168(6) 6 ? 
FeY O6 2.0168(6) . ? 
FeY O2 2.0862(12) 5 ? 
FeY O2 2.0862(12) 3 ? 
FeY O3 2.1658(10) . ? 
FeY F1 2.1848(14) 2 ? 
FeY F1 2.1849(14) 3 ? 
FeY FeY 2.9507(6) 3 ? 
FeY LiY 2.9507(6) 3 ? 
AlZ O6 1.8535(6) . ? 
AlZ O7 1.8823(5) 8 ? 
AlZ O8 1.8849(6) 8 ? 
AlZ O8 1.9097(6) . ? 
AlZ O7 1.9551(5) 15 ? 
AlZ O3 1.9618(4) . ? 
AlZ AlZ 2.9394(2) 8 ? 
AlZ AlZ 2.9395(2) 15_554 ? 
B O2 1.3633(14) 5 ? 
B O2 1.3634(14) . ? 
B O8 1.3853(8) 5 ? 
B O8 1.3853(8) . ? 
Si O6 1.6016(5) 1_554 ? 
Si O7 1.6114(5) . ? 
Si O4 1.6247(3) . ? 
Si O5 1.6385(4) . ? 
Si LiY 3.1793(4) 1_554 ? 
F1 F1 0.545(3) 2 ? 
F1 F1 0.545(3) 3 ? 
F1 FeY 2.1848(14) 3 ? 
F1 LiY 2.1848(14) 3 ? 
F1 FeY 2.1848(14) 2 ? 
F1 LiY 2.1848(14) 2 ? 
O2 O2 0.290(3) 5 ? 
O2 LiY 2.0862(12) 2 ? 
O2 FeY 2.0862(12) 2 ? 
O3 AlZ 1.9618(4) 6 ? 
O3 H3 0.86(2) . ? 
O4 Si 1.6247(3) 5 ? 
O5 Si 1.6385(4) 6 ? 
O6 Si 1.6016(5) 1_556 ? 
O7 AlZ 1.8823(5) 15_554 ? 
O7 AlZ 1.9551(5) 8_554 ? 
O8 AlZ 1.8850(6) 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 NaX O2 6.82(6) . 5 ? 
O2 NaX O2 68.75(6) . 6 ? 
O2 NaX O2 73.25(4) 5 6 ? 
O2 NaX O2 73.25(4) . 3 ? 
O2 NaX O2 77.23(6) 5 3 ? 
O2 NaX O2 6.82(6) 6 3 ? 
O2 NaX O2 77.23(6) . 4 ? 
O2 NaX O2 73.25(4) 5 4 ? 
O2 NaX O2 73.25(4) 6 4 ? 
O2 NaX O2 68.75(6) 3 4 ? 
O2 NaX O2 73.25(4) . 2 ? 
O2 NaX O2 68.75(6) 5 2 ? 
O2 NaX O2 77.23(6) 6 2 ? 
O2 NaX O2 73.25(4) 3 2 ? 
O2 NaX O2 6.82(6) 4 2 ? 
O2 NaX O5 89.74(3) . 2 ? 
O2 NaX O5 84.24(3) 5 2 ? 
O2 NaX O5 154.79(5) 6 2 ? 
O2 NaX O5 154.79(5) 3 2 ? 
O2 NaX O5 89.74(3) 4 2 ? 
O2 NaX O5 84.24(3) 2 2 ? 
O2 NaX O5 84.24(3) . . ? 
O2 NaX O5 89.74(3) 5 . ? 
O2 NaX O5 84.23(3) 6 . ? 
O2 NaX O5 89.74(3) 3 . ? 
O2 NaX O5 154.79(5) 4 . ? 
O2 NaX O5 154.79(5) 2 . ? 
O5 NaX O5 107.29(3) 2 . ? 
O2 NaX O5 154.79(5) . 3 ? 
O2 NaX O5 154.79(5) 5 3 ? 
O2 NaX O5 89.74(3) 6 3 ? 
O2 NaX O5 84.23(3) 3 3 ? 
O2 NaX O5 84.24(3) 4 3 ? 
O2 NaX O5 89.74(3) 2 3 ? 
O5 NaX O5 107.29(3) 2 3 ? 
O5 NaX O5 107.28(3) . 3 ? 
O2 NaX O4 131.34(4) . 2 ? 
O2 NaX O4 124.53(3) 5 2 ? 
O2 NaX O4 131.34(4) 6 2 ? 
O2 NaX O4 124.53(3) 3 2 ? 
O2 NaX O4 71.19(3) 4 2 ? 
O2 NaX O4 71.19(3) 2 2 ? 
O5 NaX O4 54.842(10) 2 2 ? 
O5 NaX O4 133.83(5) . 2 ? 
O5 NaX O4 54.844(11) 3 2 ? 
O2 NaX O4 124.53(3) . 3 ? 
O2 NaX O4 131.34(4) 5 3 ? 
O2 NaX O4 71.19(3) 6 3 ? 
O2 NaX O4 71.19(3) 3 3 ? 
O2 NaX O4 124.53(3) 4 3 ? 
O2 NaX O4 131.34(4) 2 3 ? 
O5 NaX O4 133.83(5) 2 3 ? 
O5 NaX O4 54.843(11) . 3 ? 
O5 NaX O4 54.841(11) 3 3 ? 
O4 NaX O4 103.90(3) 2 3 ? 
O2 NaX O4 71.19(3) . . ? 
O2 NaX O4 71.19(3) 5 . ? 
O2 NaX O4 124.53(3) 6 . ? 
O2 NaX O4 131.34(4) 3 . ? 
O2 NaX O4 131.34(4) 4 . ? 
O2 NaX O4 124.53(3) 2 . ? 
O5 NaX O4 54.843(11) 2 . ? 
O5 NaX O4 54.843(11) . . ? 
O5 NaX O4 133.83(5) 3 . ? 
O4 NaX O4 103.90(3) 2 . ? 
O4 NaX O4 103.90(3) 3 . ? 
F1 FeY O2 91.90(6) . . ? 
F1 FeY O2 91.90(6) . 6 ? 
O2 FeY O2 94.85(6) . 6 ? 
F1 FeY O6 93.68(5) . 6 ? 
O2 FeY O6 173.49(4) . 6 ? 
O2 FeY O6 88.32(3) 6 6 ? 
F1 FeY O6 93.68(5) . . ? 
O2 FeY O6 88.32(3) . . ? 
O2 FeY O6 173.49(4) 6 . ? 
O6 FeY O6 87.98(3) 6 . ? 
F1 FeY O2 86.31(5) . 5 ? 
O2 FeY O2 5.61(5) . 5 ? 
O2 FeY O2 94.55(5) 6 5 ? 
O6 FeY O2 177.13(3) 6 5 ? 
O6 FeY O2 89.16(3) . 5 ? 
F1 FeY O2 86.31(5) . 3 ? 
O2 FeY O2 94.55(5) . 3 ? 
O2 FeY O2 5.61(5) 6 3 ? 
O6 FeY O2 89.16(3) 6 3 ? 
O6 FeY O2 177.13(3) . 3 ? 
O2 FeY O2 93.70(5) 5 3 ? 
F1 FeY O3 164.41(7) . . ? 
O2 FeY O3 98.61(4) . . ? 
O2 FeY O3 98.61(4) 6 . ? 
O6 FeY O3 75.26(2) 6 . ? 
O6 FeY O3 75.26(2) . . ? 
O2 FeY O3 104.18(3) 5 . ? 
O2 FeY O3 104.18(3) 3 . ? 
F1 FeY F1 10.60(6) . 2 ? 
O2 FeY F1 81.34(6) . 2 ? 
O2 FeY F1 91.91(5) 6 2 ? 
O6 FeY F1 104.27(5) 6 2 ? 
O6 FeY F1 94.19(4) . 2 ? 
O2 FeY F1 75.74(6) 5 2 ? 
O2 FeY F1 86.32(5) 3 2 ? 
O3 FeY F1 169.44(4) . 2 ? 
F1 FeY F1 10.60(6) . 3 ? 
O2 FeY F1 91.90(5) . 3 ? 
O2 FeY F1 81.34(6) 6 3 ? 
O6 FeY F1 94.20(4) 6 3 ? 
O6 FeY F1 104.27(5) . 3 ? 
O2 FeY F1 86.32(5) 5 3 ? 
O2 FeY F1 75.74(6) 3 3 ? 
O3 FeY F1 169.44(4) . 3 ? 
F1 FeY F1 14.34(8) 2 3 ? 
F1 FeY FeY 47.46(5) . 3 ? 
O2 FeY FeY 91.43(3) . 3 ? 
O2 FeY FeY 44.65(4) 6 3 ? 
O6 FeY FeY 94.813(17) 6 3 ? 
O6 FeY FeY 141.118(18) . 3 ? 
O2 FeY FeY 87.30(3) 5 3 ? 
O2 FeY FeY 39.03(3) 3 3 ? 
O3 FeY FeY 142.815(13) . 3 ? 
F1 FeY FeY 47.53(3) 2 3 ? 
F1 FeY FeY 36.86(5) 3 3 ? 
F1 FeY LiY 47.46(5) . 3 ? 
O2 FeY LiY 91.43(3) . 3 ? 
O2 FeY LiY 44.65(4) 6 3 ? 
O6 FeY LiY 94.813(17) 6 3 ? 
O6 FeY LiY 141.118(18) . 3 ? 
O2 FeY LiY 87.30(3) 5 3 ? 
O2 FeY LiY 39.03(3) 3 3 ? 
O3 FeY LiY 142.815(13) . 3 ? 
F1 FeY LiY 47.53(3) 2 3 ? 
F1 FeY LiY 36.86(5) 3 3 ? 
FeY FeY LiY 0.00(3) 3 3 ? 
O6 AlZ O7 169.12(3) . 8 ? 
O6 AlZ O8 94.90(3) . 8 ? 
O7 AlZ O8 95.98(2) 8 8 ? 
O6 AlZ O8 91.09(3) . . ? 
O7 AlZ O8 78.13(2) 8 . ? 
O8 AlZ O8 170.81(2) 8 . ? 
O6 AlZ O7 92.71(3) . 15 ? 
O7 AlZ O7 89.885(11) 8 15 ? 
O8 AlZ O7 76.95(2) 8 15 ? 
O8 AlZ O7 95.84(2) . 15 ? 
O6 AlZ O3 84.09(3) . . ? 
O7 AlZ O3 94.78(3) 8 . ? 
O8 AlZ O3 95.14(3) 8 . ? 
O8 AlZ O3 92.41(3) . . ? 
O7 AlZ O3 171.22(3) 15 . ? 
O6 AlZ AlZ 86.045(18) . 8 ? 
O7 AlZ AlZ 102.50(2) 8 8 ? 
O8 AlZ AlZ 39.535(18) 8 8 ? 
O8 AlZ AlZ 134.41(2) . 8 ? 
O7 AlZ AlZ 39.099(15) 15 8 ? 
O3 AlZ AlZ 132.28(3) . 8 ? 
O6 AlZ AlZ 128.83(2) . 15_554 ? 
O7 AlZ AlZ 40.925(16) 8 15_554 ? 
O8 AlZ AlZ 133.41(2) 8 15_554 ? 
O8 AlZ AlZ 38.924(18) . 15_554 ? 
O7 AlZ AlZ 84.803(18) 15 15_554 ? 
O3 AlZ AlZ 103.58(2) . 15_554 ? 
AlZ AlZ AlZ 118.585(11) 8 15_554 ? 
O6 AlZ FeY 41.645(19) . . ? 
O7 AlZ FeY 132.48(2) 8 . ? 
O8 AlZ FeY 111.41(2) 8 . ? 
O8 AlZ FeY 77.653(19) . . ? 
O7 AlZ FeY 132.75(2) 15 . ? 
O3 AlZ FeY 46.52(3) . . ? 
AlZ AlZ FeY 123.525(10) 8 . ? 
AlZ AlZ FeY 112.428(11) 15_554 . ? 
O2 B O2 12.22(11) 5 . ? 
O2 B O8 115.03(7) 5 5 ? 
O2 B O8 127.25(7) . 5 ? 
O2 B O8 127.25(7) 5 . ? 
O2 B O8 115.03(7) . . ? 
O8 B O8 117.71(9) 5 . ? 
O6 Si O7 110.42(3) 1_554 . ? 
O6 Si O4 111.94(3) 1_554 . ? 
O7 Si O4 110.03(4) . . ? 
O6 Si O5 110.89(3) 1_554 . ? 
O7 Si O5 109.44(4) . . ? 
O4 Si O5 103.93(4) . . ? 
O6 Si LiY 32.32(2) 1_554 1_554 ? 
O7 Si LiY 139.31(2) . 1_554 ? 
O4 Si LiY 102.98(3) . 1_554 ? 
O5 Si LiY 84.14(3) . 1_554 ? 
O6 Si NaX 119.35(3) 1_554 . ? 
O7 Si NaX 130.19(3) . . ? 
O4 Si NaX 53.34(3) . . ? 
O5 Si NaX 51.25(3) . . ? 
LiY Si NaX 88.670(18) 1_554 . ? 
F1 F1 F1 60.001(3) 2 3 ? 
F1 F1 FeY 132.54(4) 2 . ? 
F1 F1 FeY 132.54(4) 3 . ? 
F1 F1 FeY 82.84(4) 2 3 ? 
F1 F1 FeY 36.86(5) 3 3 ? 
FeY F1 FeY 95.68(7) . 3 ? 
F1 F1 LiY 82.84(4) 2 3 ? 
F1 F1 LiY 36.86(5) 3 3 ? 
FeY F1 LiY 95.68(7) . 3 ? 
FeY F1 LiY 0.00(3) 3 3 ? 
F1 F1 FeY 36.86(5) 2 2 ? 
F1 F1 FeY 82.82(4) 3 2 ? 
FeY F1 FeY 95.68(7) . 2 ? 
FeY F1 FeY 84.95(7) 3 2 ? 
LiY F1 FeY 84.95(7) 3 2 ? 
F1 F1 LiY 36.86(5) 2 2 ? 
F1 F1 LiY 82.82(4) 3 2 ? 
FeY F1 LiY 95.68(7) . 2 ? 
FeY F1 LiY 84.95(7) 3 2 ? 
LiY F1 LiY 84.95(7) 3 2 ? 
FeY F1 LiY 0.000(19) 2 2 ? 
O2 O2 B 83.88(5) 5 . ? 
O2 O2 FeY 135.36(4) 5 . ? 
B O2 FeY 126.29(8) . . ? 
O2 O2 LiY 39.04(3) 5 2 ? 
B O2 LiY 112.33(7) . 2 ? 
FeY O2 LiY 96.32(4) . 2 ? 
O2 O2 FeY 39.04(3) 5 2 ? 
B O2 FeY 112.33(7) . 2 ? 
FeY O2 FeY 96.32(4) . 2 ? 
LiY O2 FeY 0.000(4) 2 2 ? 
O2 O2 NaX 86.59(3) 5 . ? 
B O2 NaX 123.80(7) . . ? 
FeY O2 NaX 97.94(4) . . ? 
LiY O2 NaX 92.27(4) 2 . ? 
FeY O2 NaX 92.27(4) 2 . ? 
AlZ O3 AlZ 130.08(4) . 6 ? 
AlZ O3 FeY 92.39(3) . . ? 
AlZ O3 FeY 92.39(3) 6 . ? 
AlZ O3 H3 114.46(12) . . ? 
AlZ O3 H3 114.46(13) 6 . ? 
FeY O3 H3 95.5(14) . . ? 
Si O4 Si 143.18(5) . 5 ? 
Si O4 NaX 99.14(3) . . ? 
Si O4 NaX 99.14(3) 5 . ? 
Si O5 Si 131.44(5) . 6 ? 
Si O5 NaX 101.16(3) . . ? 
Si O5 NaX 101.16(3) 6 . ? 
Si O6 AlZ 130.45(3) 1_556 . ? 
Si O6 FeY 122.55(3) 1_556 . ? 
AlZ O6 FeY 100.72(3) . . ? 
Si O7 AlZ 130.29(3) . 15_554 ? 
Si O7 AlZ 126.74(3) . 8_554 ? 
AlZ O7 AlZ 99.97(2) 15_554 8_554 ? 
B O8 AlZ 133.06(5) . 15_554 ? 
B O8 AlZ 125.27(5) . . ? 
AlZ O8 AlZ 101.54(3) 15_554 . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              40.42 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.708 
_refine_diff_density_min   -0.483 
_refine_diff_density_rms    0.060 
