data_Uto 

_publ_contact_author_name 
_publ_contact_author_email 
_publ_contact_author_email 

_audit_creation_method 
_chemical_name_mineral 
_chemical_name_structure-type 
_chemical_formula_moiety 
_chemical_formula_sum 
_chemical_formula_weight 

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 

Dr. Ferdinando Bosi' 
ferdinando.bosi@nrm.se 
ferdinando.bosi@uniroma1.it 

SHELXL-97 
'dravite' 
'tourmaline' 
? 
'H3 Al6 B3 Fe Mg2 Na O31 Si6' 

989.30 

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Oi' 'Oi' 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' 
'Mg' 'Mg' 0.0486 0.0363 
'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' 

_symmetry_cell_setting trigonal 
_symmetry_space_group_name_H-M "R 3 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 
_cell_length_b 
_cell_length_c 
_cell_angle_alpha 
_cell_angle_beta 
_cell_angle_gamma 
_cell_volume 
_cell_formula_units_Z 
_cell_measurement_temperature 
_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 
_exptl_crystal_density_method 
_exptl_crystal_F_000 
_exptl_absorpt_coefficient_mu 
_exptl_absorpt_correction_type 
_exptl_absorpt_correction_T_min 
_exptl_absorpt_correction_T_max 
_exptl_absorpt_process_details 

_exptl_special_details 
; 

? 
; 

_diffrn_ambient_temperature 
_diffrn_radiation_wavelength 
_diffrn_radiation_type 
_diffrn_radiation_source 
_diffrn_radiation_monochromator 
_diffrn_measurement_device_type 
_diffrn_measurement_method 
_diffrn_detector_area_resol_mean 
_diffrn_standards_number 
_diffrn_standards_interval_count 
_diffrn_standards_decay_% 
_diffrn_reflns_number 
_diffrn_reflns_av_R_equivalents 
_diffrn_reflns_av_sigmaI/netI 
_diffrn_reflns_limit_h_min 
_diffrn_reflns_limit_h_max 
_diffrn_reflns_limit_k_min 
_diffrn_reflns_limit_k_max 
_diffrn_reflns_limit_l_min 

15.9875(8) 
15.9875(8) 
7.2372(5) 

90.00 

90.00 

120.00 
1602.00(16) 
3 
293(2) 
52 
40 
47 

prism 
black 

0.13 

0.12 

0.11 
? 

3.076 
'not measured' 
1559 

1.869 
psi-scan 

0.235 

0.591 
'North, Phillips and Mathews, 1968' 

293(2) 
0.71073 
MoK\a 
'fine-focus sealed tube' 
graphite 
'Siemens P4' 
'omega-scan' 
? 
3 
47 
1 
1711 
0.0000 
0.0294 
0 
22 
0 
22 
-11 

_diffrn_reflns_limit_l_max 
_diffrn_reflns_theta_min 
_diffrn_reflns_theta_max 
_reflns_number_total 
_reflns_number_gt 
_reflns_threshold_expression 

_computing_data_collection 
_computing_cell_refinement 
_computing_data_reduction 
_computing_structure_solution 
_computing_structure_refinement 
_computing_molecular_graphics 
_computing_publication_material 

_refine_special_details 
; 

11 

3.18 

34.98 
1711 
1647 
'I>2σ(I)' 

'SHELXTL/PC (Siemens, 1990)' 
'SHELXTL/PC (Siemens, 1990)' 
'SHELXTL/PC (Siemens, 1990)' 
'SHELXS-97 (Sheldrick, 1990)' 
'SHELXL-97 (Sheldrick, 1997)' 
? 
? 

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/[σ^2^(Fo^2^)+(0.0250P)^2] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary direct 
_atom_sites_solution_secondary difmap 
_atom_sites_solution_hydrogens geom 
_refine_ls_hydrogen_treatment 'H-atom parameters refined' 
_refine_ls_extinction_method SHELXL 
_refine_ls_extinction_coef 0.0039(22) 
_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  0.02(2)  
_refine_ls_number_reflns  1711  
_refine_ls_number_parameters  97  
_refine_ls_number_restraints  0  
_refine_ls_R_factor_all  0.0251  
_refine_ls_R_factor_gt  0.0226  
_refine_ls_wR_factor_ref  0.0501  
_refine_ls_wR_factor_gt  0.0490  
_refine_ls_goodness_of_fit_ref  1.056  
_refine_ls_restrained_S_all  1.056  
_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 0.2280(2) 0.0121(4) Uani 1.189(9) 6 d SP . . 

MgY Mg 0.12314(4) 0.061569(18) 0.63654(8) 0.00722(14) Uani 0.585(5) 2 d SP . . 

FeY Fe 0.12314(4) 0.061569(18) 0.63654(8) 0.00722(14) Uani 0.415(5) 2 d SP . . 

AlZ Al 0.29818(3) 0.26182(3) 0.61179(8) 0.00536(11) Uani 1.043(3) 1 d P . . 

B B 0.11004(8) 0.22007(17) 0.4539(3) 0.0067(3) Uani 1 2 d S . . 

Si Si 0.19155(3) 0.18979(3) 0.0000 0.00500(9) Uani 1 1 d . . . 

O1 Oi 0.0000 0.0000 0.7740(4) 0.0118(5) Uani 1 6 d S . . 

O2 Oi 0.06076(6) 0.12153(12) 0.4811(2) 0.0100(3) Uani 1 2 d S . . 

O3 Oi 0.26447(13) 0.13223(7) 0.5120(2) 0.0115(3) Uani 1 2 d S . . 

H3 H 0.2510(30) 0.1255(16) 0.3888(57) 0.044(13) Uiso 1 2 d S . . 

O4 Oi 0.09254(6) 0.18508(12) 0.0709(2) 0.0098(3) Uani 1 2 d S . . 

O5 Oi 0.18277(12) 0.09138(6) 0.0906(2) 0.0099(3) Uani 1 2 d S . . 

O6 Oi 0.19543(8) 0.18604(8) 0.77857(16) 0.00842(19) Uani 1 1 d . . . 

O7 Oi 0.28443(8) 0.28420(8) 0.07916(16) 0.00872(19) Uani 1 1 d . . . 

O8 Oi 0.20917(8) 0.26991(8) 0.44095(18) 0.0102(2) 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 

NaX O2 2.4871(19) . ? 

NaX O2 2.4871(19) 3 ? 

NaX O2 2.4871(19) 2 ? 

NaX O5 2.7189(18) 3 ? 

NaX O5 2.7189(18) 2 ? 

NaX O5 2.7189(18) . ? 

NaX O4 2.8034(18) 3 ? 

NaX O4 2.8035(19) . ? 

NaX O4 2.8035(18) 2 ? 

NaX MgY 3.4129(14) . ? 

NaX FeY 3.4129(14) . ? 

NaX MgY 3.4129(14) 2 ? 

MgY O1 1.9741(16) . ? 

MgY O6 2.0130(12) 6 ? 

MgY O6 2.0130(12) . ? 

MgY O2 2.0334(11) . ? 

MgY O2 2.0335(11) 3 ? 

MgY O3 2.1545(18) . ? 

MgY FeY 2.9530(9) 3 ? 

MgY MgY 2.9530(9) 3 ? 

MgY MgY 2.9530(9) 2 ? 

MgY FeY 2.9530(9) 2 ? 

MgY AlZ 3.0254(6) 6 ? 

MgY AlZ 3.0255(6) . ? 

FeY O1 1.9741(16) . ? 

FeY O6 2.0130(12) 6 ? 

FeY O6 2.0130(12) . ? 

FeY O2 2.0334(11) . ? 

FeY O2 2.0335(11) 3 ? 

FeY O3 2.1545(18) . ? 

FeY FeY 2.9530(9) 3 ? 

FeY MgY 2.9530(9) 3 ? 

FeY MgY 2.9530(9) 2 ? 

FeY FeY 2.9530(9) 2 ? 

AlZ O8 1.9039(12) 8 ? 

AlZ O6 1.9061(12) . ? 

AlZ O7 1.9148(12) 8 ? 

AlZ O8 1.9377(12) . ? 

AlZ O7 1.9708(12) 15 ? 

AlZ O3 1.9969(8) . ? 

AlZ AlZ 2.9600(5) 15_554 ? 

AlZ AlZ 2.9600(5) 8 ? 

B O8 1.3757(16) . ? 

B O8 1.3757(16) 5 ? 


B O2 1.379(3) . ? 

Si O7 1.6031(11) . ? 

Si O6 1.6060(12) 1_554 ? 

Si O4 1.6296(6) . ? 

Si O5 1.6445(8) . ? 
Si MgY 3.1742(6) 1_554 ? 
O1 FeY 1.9741(15) 3 ? 
O1 MgY 1.9741(15) 3 ? 
O1 FeY 1.9741(15) 2 ? 
O1 MgY 1.9741(15) 2 ? 
O2 FeY 2.0335(11) 2 ? 
O2 MgY 2.0335(11) 2 ? 
O3 AlZ 1.9969(8) 6 ? 
O3 H3 0.91(4) . ? 
O4 Si 1.6296(6) 5 ? 
O5 Si 1.6444(8) 6 ? 
O6 Si 1.6060(12) 1_556 ? 
O7 AlZ 1.9148(12) 15_554 ? 
O7 AlZ 1.9709(12) 8_554 ? 
O8 AlZ 1.9039(12) 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 71.73(7) . 3 ? 
O2 NaX O2 71.73(7) . 2 ? 
O2 NaX O2 71.73(7) 3 2 ? 
O2 NaX O5 154.03(7) . 3 ? 
O2 NaX O5 87.39(4) 3 3 ? 
O2 NaX O5 87.39(4) 2 3 ? 
O2 NaX O5 87.39(4) . 2 ? 
O2 NaX O5 154.03(7) 3 2 ? 
O2 NaX O5 87.39(4) 2 2 ? 
O5 NaX O5 107.42(5) 3 2 ? 
O2 NaX O5 87.39(4) . . ? 
O2 NaX O5 87.39(4) 3 . ? 
O2 NaX O5 154.03(7) 2 . ? 
O5 NaX O5 107.42(5) 3 . ? 
O5 NaX O5 107.42(5) 2 . ? 
O2 NaX O4 127.44(3) . 3 ? 
O2 NaX O4 71.36(5) 3 3 ? 
O2 NaX O4 127.44(3) 2 3 ? 
O5 NaX O4 54.991(16) 3 3 ? 
O5 NaX O4 134.62(7) 2 3 ? 
O5 NaX O4 54.991(16) . 3 ? 
O2 NaX O4 71.36(5) . . ? 
O2 NaX O4 127.44(3) 3 . ? 
O2 NaX O4 127.44(3) 2 . ? 
O5 NaX O4 134.62(7) 3 . ? 
O5 NaX O4 54.991(16) 2 . ? 
O5 NaX O4 54.991(16) . . ? 
O4 NaX O4 104.67(5) 3 . ? 
O2 NaX O4 127.44(3) . 2 ? 
O2 NaX O4 127.44(3) 3 2 ? 
O2 NaX O4 71.35(5) 2 2 ? 
O5 NaX O4 54.992(16) 3 2 ? 

O5 NaX O4 54.990(16) 2 2 ? 
O5 NaX O4 134.62(7) . 2 ? 
O4 NaX O4 104.67(5) 3 2 ? 
O4 NaX O4 104.67(5) . 2 ? 
O2 NaX MgY 36.20(3) . . ? 
O2 NaX MgY 36.20(3) 3 . ? 
O2 NaX MgY 72.55(5) 2 . ? 
O5 NaX MgY 123.32(4) 3 . ? 
O5 NaX MgY 123.32(4) 2 . ? 
O5 NaX MgY 81.48(4) . . ? 
O4 NaX MgY 97.07(4) 3 . ? 
O4 NaX MgY 97.07(4) . . ? 
O4 NaX MgY 143.90(5) 2 . ? 
O2 NaX FeY 36.20(3) . . ? 
O2 NaX FeY 36.20(3) 3 . ? 
O2 NaX FeY 72.55(5) 2 . ? 
O5 NaX FeY 123.32(4) 3 . ? 
O5 NaX FeY 123.32(4) 2 . ? 
O5 NaX FeY 81.48(4) . . ? 
O4 NaX FeY 97.07(4) 3 . ? 
O4 NaX FeY 97.07(4) . . ? 
O4 NaX FeY 143.90(5) 2 . ? 
MgY NaX FeY 0.000(10) . . ? 
O2 NaX MgY 36.20(3) . 2 ? 
O2 NaX MgY 72.54(5) 3 2 ? 
O2 NaX MgY 36.20(3) 2 2 ? 
O5 NaX MgY 123.32(4) 3 2 ? 
O5 NaX MgY 81.48(4) 2 2 ? 
O5 NaX MgY 123.32(4) . 2 ? 
O4 NaX MgY 143.90(5) 3 2 ? 
O4 NaX MgY 97.07(4) . 2 ? 
O4 NaX MgY 97.07(4) 2 2 ? 
MgY NaX MgY 51.27(2) . 2 ? 
FeY NaX MgY 51.27(2) . 2 ? 
O1 MgY O6 99.90(6) . 6 ? 
O1 MgY O6 99.90(6) . . ? 
O6 MgY O6 89.09(7) 6 . ? 
O1 MgY O2 84.96(6) . . ? 
O6 MgY O2 175.10(6) 6 . ? 
O6 MgY O2 89.48(6) . . ? 
O1 MgY O2 84.96(6) . 3 ? 
O6 MgY O2 89.48(6) 6 3 ? 
O6 MgY O2 175.10(6) . 3 ? 
O2 MgY O2 91.55(10) . 3 ? 
O1 MgY O3 174.47(9) . . ? 
O6 MgY O3 76.24(5) 6 . ? 
O6 MgY O3 76.24(5) . . ? 
O2 MgY O3 98.87(5) . . ? 
O2 MgY O3 98.87(5) 3 . ? 
O1 MgY FeY 41.59(5) . 3 ? 
O6 MgY FeY 94.58(3) 6 3 ? 
O6 MgY FeY 141.38(3) . 3 ? 
O2 MgY FeY 89.46(4) . 3 ? 
O2 MgY FeY 43.44(4) 3 3 ? 
O3 MgY FeY 141.86(3) . 3 ? 
O1 MgY MgY 41.59(5) . 3 ? 
O6 MgY MgY 94.58(3) 6 3 ? 

O6 MgY MgY 141.38(3) . 3 ? 
O2 MgY MgY 89.46(4) . 3 ? 
O2 MgY MgY 43.44(4) 3 3 ? 
O3 MgY MgY 141.86(3) . 3 ? 
FeY MgY MgY 0.00(4) 3 3 ? 
O1 MgY MgY 41.59(5) . 2 ? 
O6 MgY MgY 141.38(3) 6 2 ? 
O6 MgY MgY 94.58(3) . 2 ? 
O2 MgY MgY 43.44(4) . 2 ? 
O2 MgY MgY 89.46(4) 3 2 ? 
O3 MgY MgY 141.86(3) . 2 ? 
FeY MgY MgY 60.0 3 2 ? 
MgY MgY MgY 60.0 3 2 ? 
O1 MgY FeY 41.59(5) . 2 ? 
O6 MgY FeY 141.38(3) 6 2 ? 
O6 MgY FeY 94.58(3) . 2 ? 
O2 MgY FeY 43.44(4) . 2 ? 
O2 MgY FeY 89.46(4) 3 2 ? 
O3 MgY FeY 141.86(3) . 2 ? 
FeY MgY FeY 60.0 3 2 ? 
MgY MgY FeY 60.0 3 2 ? 
MgY MgY FeY 0.00(2) 2 2 ? 
O1 MgY AlZ 136.19(4) . 6 ? 
O6 MgY AlZ 38.20(3) 6 6 ? 
O6 MgY AlZ 92.85(4) . 6 ? 
O2 MgY AlZ 137.25(4) . 6 ? 
O2 MgY AlZ 83.14(4) 3 6 ? 
O3 MgY AlZ 41.21(2) . 6 ? 
FeY MgY AlZ 113.321(10) 3 6 ? 
MgY MgY AlZ 113.321(10) 3 6 ? 
MgY MgY AlZ 172.550(10) 2 6 ? 
FeY MgY AlZ 172.550(10) 2 6 ? 
O1 MgY AlZ 136.19(4) . . ? 
O6 MgY AlZ 92.85(4) 6 . ? 
O6 MgY AlZ 38.20(3) . . ? 
O2 MgY AlZ 83.14(4) . . ? 
O2 MgY AlZ 137.25(4) 3 . ? 
O3 MgY AlZ 41.21(2) . . ? 
FeY MgY AlZ 172.550(10) 3 . ? 
MgY MgY AlZ 172.550(10) 3 . ? 
MgY MgY AlZ 113.321(10) 2 . ? 
FeY MgY AlZ 113.321(10) 2 . ? 
AlZ MgY AlZ 73.12(2) 6 . ? 
O1 FeY O6 99.90(6) . 6 ? 
O1 FeY O6 99.90(6) . . ? 
O6 FeY O6 89.09(7) 6 . ? 
O1 FeY O2 84.96(6) . . ? 
O6 FeY O2 175.10(6) 6 . ? 
O6 FeY O2 89.48(6) . . ? 
O1 FeY O2 84.96(6) . 3 ? 
O6 FeY O2 89.48(6) 6 3 ? 
O6 FeY O2 175.10(6) . 3 ? 
O2 FeY O2 91.55(10) . 3 ? 
O1 FeY O3 174.47(9) . . ? 
O6 FeY O3 76.24(5) 6 . ? 
O6 FeY O3 76.24(5) . . ? 
O2 FeY O3 98.87(5) . . ? 

O2 FeY O3 98.87(5) 3 . ? 
O1 FeY FeY 41.59(5) . 3 ? 
O6 FeY FeY 94.58(3) 6 3 ? 
O6 FeY FeY 141.38(3) . 3 ? 
O2 FeY FeY 89.46(4) . 3 ? 
O2 FeY FeY 43.44(4) 3 3 ? 
O3 FeY FeY 141.86(3) . 3 ? 
O1 FeY MgY 41.59(5) . 3 ? 
O6 FeY MgY 94.58(3) 6 3 ? 
O6 FeY MgY 141.38(3) . 3 ? 
O2 FeY MgY 89.46(4) . 3 ? 
O2 FeY MgY 43.44(4) 3 3 ? 
O3 FeY MgY 141.86(3) . 3 ? 
FeY FeY MgY 0.00(4) 3 3 ? 
O1 FeY MgY 41.59(5) . 2 ? 
O6 FeY MgY 141.38(3) 6 2 ? 
O6 FeY MgY 94.58(3) . 2 ? 
O2 FeY MgY 43.44(4) . 2 ? 
O2 FeY MgY 89.46(4) 3 2 ? 
O3 FeY MgY 141.86(3) . 2 ? 
FeY FeY MgY 60.0 3 2 ? 
MgY FeY MgY 60.0 3 2 ? 
O1 FeY FeY 41.59(5) . 2 ? 
O6 FeY FeY 141.38(3) 6 2 ? 
O6 FeY FeY 94.58(3) . 2 ? 
O2 FeY FeY 43.44(4) . 2 ? 
O2 FeY FeY 89.46(4) 3 2 ? 
O3 FeY FeY 141.86(3) . 2 ? 
FeY FeY FeY 60.0 3 2 ? 
MgY FeY FeY 60.0 3 2 ? 
MgY FeY FeY 0.00(2) 2 2 ? 
O1 FeY NaX 90.30(8) . . ? 
O6 FeY NaX 133.69(3) 6 . ? 
O6 FeY NaX 133.69(3) . . ? 
O2 FeY NaX 46.26(5) . . ? 
O2 FeY NaX 46.26(5) 3 . ? 
O3 FeY NaX 95.23(5) . . ? 
FeY FeY NaX 64.366(13) 3 . ? 
MgY FeY NaX 64.366(13) 3 . ? 
MgY FeY NaX 64.366(12) 2 . ? 
FeY FeY NaX 64.366(12) 2 . ? 
O8 AlZ O6 94.46(5) 8 . ? 
O8 AlZ O7 96.22(5) 8 8 ? 
O6 AlZ O7 169.27(5) . 8 ? 
O8 AlZ O8 172.06(5) 8 . ? 
O6 AlZ O8 91.04(5) . . ? 
O7 AlZ O8 78.45(5) 8 . ? 
O8 AlZ O7 77.89(5) 8 15 ? 
O6 AlZ O7 92.43(5) . 15 ? 
O7 AlZ O7 90.84(2) 8 15 ? 
O8 AlZ O7 96.18(5) . 15 ? 
O8 AlZ O3 95.69(6) 8 . ? 
O6 AlZ O3 82.53(6) . . ? 
O7 AlZ O3 95.34(6) 8 . ? 
O8 AlZ O3 90.70(6) . . ? 
O7 AlZ O3 171.56(6) 15 . ? 
O8 AlZ AlZ 134.01(4) 8 15_554 ? 

O6 AlZ AlZ 129.09(4) . 15_554 ? 
O7 AlZ AlZ 41.09(3) 8 15_554 ? 
O8 AlZ AlZ 39.19(3) . 15_554 ? 
O7 AlZ AlZ 85.33(4) 15 15_554 ? 
O3 AlZ AlZ 103.11(5) . 15_554 ? 
O8 AlZ AlZ 40.02(4) 8 8 ? 
O6 AlZ AlZ 85.22(4) . 8 ? 
O7 AlZ AlZ 103.71(4) 8 8 ? 
O8 AlZ AlZ 135.20(4) . 8 ? 
O7 AlZ AlZ 39.68(3) 15 8 ? 
O3 AlZ AlZ 132.64(5) . 8 ? 
AlZ AlZ AlZ 119.758(19) 15_554 8 ? 
O8 AlZ MgY 110.18(4) 8 . ? 
O6 AlZ MgY 40.77(4) . . ? 
O7 AlZ MgY 132.85(4) 8 . ? 
O8 AlZ MgY 77.69(4) . . ? 
O7 AlZ MgY 131.67(4) 15 . ? 
O3 AlZ MgY 45.30(5) . . ? 
AlZ AlZ MgY 112.89(2) 15_554 . ? 
AlZ AlZ MgY 121.798(17) 8 . ? 
O8 B O8 119.2(2) . 5 ? 
O8 B O2 120.41(10) . . ? 
O8 B O2 120.41(10) 5 . ? 
O7 Si O6 110.91(6) . 1_554 ? 
O7 Si O4 110.62(7) . . ? 
O6 Si O4 111.54(7) 1_554 . ? 
O7 Si O5 110.73(7) . . ? 
O6 Si O5 110.40(7) 1_554 . ? 
O4 Si O5 102.35(8) . . ? 
O7 Si MgY 139.64(5) . 1_554 ? 
O6 Si MgY 32.46(4) 1_554 1_554 ? 
O4 Si MgY 102.59(6) . 1_554 ? 
O5 Si MgY 82.85(6) . 1_554 ? 
O7 Si NaX 130.62(5) . . ? 
O6 Si NaX 118.42(5) 1_554 . ? 
O4 Si NaX 52.92(6) . . ? 
O5 Si NaX 50.00(6) . . ? 
MgY Si NaX 87.76(2) 1_554 . ? 
FeY O1 MgY 0.00(4) 3 3 ? 
FeY O1 FeY 96.82(10) 3 2 ? 
MgY O1 FeY 96.82(10) 3 2 ? 
FeY O1 MgY 96.82(10) 3 2 ? 
MgY O1 MgY 96.82(10) 3 2 ? 
FeY O1 MgY 0.00(3) 2 2 ? 
FeY O1 MgY 96.82(10) 3 . ? 
MgY O1 MgY 96.82(10) 3 . ? 
FeY O1 MgY 96.82(10) 2 . ? 
MgY O1 MgY 96.82(10) 2 . ? 
FeY O1 FeY 96.82(10) 3 . ? 
MgY O1 FeY 96.82(10) 3 . ? 
FeY O1 FeY 96.82(10) 2 . ? 
MgY O1 FeY 96.82(10) 2 . ? 
MgY O1 FeY 0.00(3) . . ? 
B O2 FeY 118.88(8) . . ? 
B O2 MgY 118.88(8) . . ? 
FeY O2 MgY 0.00(3) . . ? 
B O2 FeY 118.89(8) . 2 ? 

FeY O2 FeY 93.12(7) . 2 ? 
MgY O2 FeY 93.12(7) . 2 ? 
B O2 MgY 118.89(8) . 2 ? 
FeY O2 MgY 93.12(7) . 2 ? 
MgY O2 MgY 93.12(7) . 2 ? 
FeY O2 MgY 0.000(5) 2 2 ? 
B O2 NaX 124.37(13) . . ? 
FeY O2 NaX 97.54(6) . . ? 
MgY O2 NaX 97.54(6) . . ? 
FeY O2 NaX 97.54(6) 2 . ? 
MgY O2 NaX 97.54(6) 2 . ? 
AlZ O3 AlZ 128.97(9) 6 . ? 
AlZ O3 MgY 93.49(5) 6 . ? 
AlZ O3 MgY 93.49(5) . . ? 
AlZ O3 FeY 93.49(5) 6 . ? 
AlZ O3 FeY 93.49(5) . . ? 
MgY O3 FeY 0.00(4) . . ? 
AlZ O3 H3 113.7(5) 6 . ? 
AlZ O3 H3 113.7(5) . . ? 
MgY O3 H3 103(3) . . ? 
FeY O3 H3 103(3) . . ? 
Si O4 Si 142.98(11) . 5 ? 
Si O4 NaX 99.46(6) . . ? 
Si O4 NaX 99.46(6) 5 . ? 
Si O5 Si 132.14(11) 6 . ? 
Si O5 NaX 102.40(6) 6 . ? 
Si O5 NaX 102.40(6) . . ? 
Si O6 AlZ 130.18(7) 1_556 . ? 
Si O6 MgY 122.19(6) 1_556 . ? 
AlZ O6 MgY 101.03(5) . . ? 
Si O6 FeY 122.19(6) 1_556 . ? 
AlZ O6 FeY 101.03(5) . . ? 
MgY O6 FeY 0.00(4) . . ? 
Si O7 AlZ 130.81(7) . 15_554 ? 
Si O7 AlZ 126.93(7) . 8_554 ? 
AlZ O7 AlZ 99.23(5) 15_554 8_554 ? 
B O8 AlZ 132.89(12) . 15_554 ? 
B O8 AlZ 126.13(12) . . ? 
AlZ O8 AlZ 100.79(5) 15_554 . ? 

_diffrn_measured_fraction_theta_max 0.999 
_diffrn_reflns_theta_full 34.98 
_diffrn_measured_fraction_theta_full 0.999 
_refine_diff_density_max 0.404 
_refine_diff_density_min -0.374 
_refine_diff_density_rms 0.077 

# END of CIF 




