 
data_T89102 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'H2.65 Al0.79 B3 Cr5.33 F0.46 K0.02 Mg2.08 Na O229.65 Si5.90 Ti0.04 V0.87' 
_chemical_formula_weight          1102.69 
 
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' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cr'  'Cr'   0.3209   0.6236 
 '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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'V'  'V'   0.3005   0.5294 
 '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' 
 'Ti'  'Ti'   0.2776   0.4457 
 '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                    16.1121(3) 
_cell_length_b                    16.1121(3) 
_cell_length_c                    7.37010(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      1656.95(5) 
_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           0.30 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.315 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1788 
_exptl_absorpt_coefficient_mu     3.790 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.3960 
_exptl_absorpt_correction_T_max   0.6002 
_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             8088 
_diffrn_reflns_av_R_equivalents   0.0238 
_diffrn_reflns_av_sigmaI/netI     0.0270 
_diffrn_reflns_limit_h_min        -26 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.53 
_diffrn_reflns_theta_max          37.05 
_reflns_number_total              1729 
_reflns_number_gt                 1681 
_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^)+(0.0088P)^2^+0.0000P] 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        0.00047(6) 
_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    0.054(11) 
_refine_ls_number_reflns          1729 
_refine_ls_number_parameters      94 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0154 
_refine_ls_R_factor_gt            0.0145 
_refine_ls_wR_factor_ref          0.0279 
_refine_ls_wR_factor_gt           0.0277 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_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 0.2270(2) 0.0240(4) Uani 1.023(7) 6 d SP . . 
CrY Cr 0.123083(17) 0.061541(8) 0.63874(5) 0.00487(6) Uani 0.9649(18) 2 d SP . . 
MgZ Mg 0.297600(15) 0.261475(15) 0.60855(5) 0.00455(6) Uani 0.436(2) 1 d P . . 
CrZ Cr 0.297600(15) 0.261475(15) 0.60855(5) 0.00455(6) Uani 0.564(2) 1 d P . . 
B B 0.10930(6) 0.21861(12) 0.4548(2) 0.0063(3) Uani 1 2 d S . . 
Si Si 0.189436(18) 0.187762(19) 0.0000 0.00489(6) Uani 1 1 d . . . 
O1 O2 0.0000 0.0000 0.7649(3) 0.0059(3) Uani 1 6 d S . . 
O2 O2 0.06015(4) 0.12030(7) 0.49116(16) 0.00532(19) Uani 1 2 d S . . 
O3 O2 0.25501(8) 0.12751(4) 0.50900(16) 0.00814(19) Uani 1 2 d S . . 
H3 H 0.2507(14) 0.1253(7) 0.376(3) 0.012 Uiso 1 2 d S . . 
O4 O2 0.09250(4) 0.18500(8) 0.07148(16) 0.0091(2) Uani 1 2 d S . . 
O5 O2 0.18209(8) 0.09105(4) 0.09007(15) 0.00848(19) Uani 1 2 d S . . 
O6 O2 0.19072(5) 0.18146(5) 0.78133(11) 0.00620(13) Uani 1 1 d . . . 
O7 O2 0.28246(5) 0.28199(5) 0.07220(12) 0.00794(14) Uani 1 1 d . . . 
O8 O2 0.20649(5) 0.26678(6) 0.43700(12) 0.00893(15) 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 0.0255(6) 0.0255(6) 0.0212(7) 0.000 0.000 0.0127(3) 
CrY 0.00427(11) 0.00430(8) 0.00604(10) -0.00019(4) -0.00037(7) 0.00213(5) 
MgZ 0.00414(10) 0.00464(10) 0.00480(8) 0.00033(7) -0.00014(6) 0.00215(8) 
CrZ 0.00414(10) 0.00464(10) 0.00480(8) 0.00033(7) -0.00014(6) 0.00215(8) 
B 0.0054(5) 0.0056(6) 0.0080(6) 0.0008(5) 0.0004(2) 0.0028(3) 
Si 0.00451(13) 0.00431(12) 0.00567(12) -0.00035(9) -0.00024(10) 0.00208(9) 
O1 0.0048(5) 0.0048(5) 0.0080(8) 0.000 0.000 0.0024(2) 
O2 0.0044(3) 0.0041(4) 0.0074(5) 0.0013(3) 0.00066(17) 0.0021(2) 
O3 0.0096(5) 0.0089(4) 0.0062(4) 0.00064(18) 0.0013(4) 0.0048(2) 
O4 0.0068(3) 0.0150(5) 0.0083(4) -0.0004(4) -0.0002(2) 0.0075(3) 
O5 0.0138(5) 0.0060(3) 0.0081(4) 0.00035(19) 0.0007(4) 0.0069(3) 
O6 0.0075(3) 0.0060(3) 0.0046(3) -0.0005(2) -0.0001(2) 0.0030(3) 
O7 0.0067(3) 0.0059(3) 0.0084(3) -0.0015(3) -0.0016(3) 0.0011(3) 
O8 0.0051(3) 0.0085(3) 0.0132(3) 0.0035(3) 0.0007(3) 0.0034(3) 
 
_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 2.5707(15) . ? 
NaX O2 2.5708(15) 3 ? 
NaX O2 2.5708(15) 2 ? 
NaX O5 2.7338(12) 3 ? 
NaX O5 2.7338(12) . ? 
NaX O5 2.7339(12) 2 ? 
NaX O4 2.8243(13) 3 ? 
NaX O4 2.8244(13) . ? 
NaX O4 2.8244(13) 2 ? 
NaX Si 3.4688(8) 2 ? 
NaX Si 3.4688(8) 5 ? 
NaX Si 3.4688(8) 4 ? 
CrY O1 1.9530(9) . ? 
CrY O6 1.9798(8) 6 ? 
CrY O6 1.9798(8) . ? 
CrY O2 2.0168(7) . ? 
CrY O2 2.0168(7) 3 ? 
CrY O3 2.0744(11) . ? 
CrY CrY 2.9746(4) 2 ? 
CrY CrY 2.9747(4) 3 ? 
CrY MgZ 3.0455(3) 6 ? 
CrY MgZ 3.0455(3) . ? 
MgZ O8 1.9660(8) 8 ? 
MgZ O8 1.9714(8) . ? 
MgZ O7 1.9824(8) 8 ? 
MgZ O6 2.0073(8) . ? 
MgZ O7 2.0079(8) 15 ? 
MgZ O3 2.0463(6) . ? 
MgZ MgZ 3.0086(2) 15_554 ? 
MgZ CrZ 3.0086(2) 15_554 ? 
MgZ MgZ 3.0086(2) 8 ? 
MgZ CrZ 3.0086(2) 8 ? 
MgZ Si 3.2543(4) 8 ? 
B O8 1.3624(11) . ? 
B O8 1.3624(11) 5 ? 
B O2 1.398(2) . ? 
Si O7 1.5997(7) . ? 
Si O6 1.6156(8) 1_554 ? 
Si O4 1.6277(5) . ? 
Si O5 1.6427(5) . ? 
Si MgZ 3.2542(4) 15_554 ? 
Si MgZ 3.2652(3) 8_554 ? 
O1 CrY 1.9529(9) 2 ? 
O1 CrY 1.9530(9) 3 ? 
O2 CrY 2.0168(7) 2 ? 
O3 CrZ 2.0463(6) 6 ? 
O3 MgZ 2.0463(6) 6 ? 
O3 H3 0.98(2) . ? 
O4 Si 1.6276(5) 5 ? 
O5 Si 1.6428(5) 6 ? 
O6 Si 1.6156(8) 1_556 ? 
O7 CrZ 1.9824(8) 15_554 ? 
O7 MgZ 1.9824(8) 15_554 ? 
O7 MgZ 2.0080(8) 8_554 ? 
O7 CrZ 2.0080(8) 8_554 ? 
O8 CrZ 1.9661(8) 15_554 ? 
O8 MgZ 1.9661(8) 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 68.87(5) . 3 ? 
O2 NaX O2 68.87(5) . 2 ? 
O2 NaX O2 68.87(5) 3 2 ? 
O2 NaX O5 152.42(6) . 3 ? 
O2 NaX O5 88.63(3) 3 3 ? 
O2 NaX O5 88.63(3) 2 3 ? 
O2 NaX O5 88.63(3) . . ? 
O2 NaX O5 88.63(3) 3 . ? 
O2 NaX O5 152.42(6) 2 . ? 
O5 NaX O5 107.20(4) 3 . ? 
O2 NaX O5 88.63(3) . 2 ? 
O2 NaX O5 152.42(6) 3 2 ? 
O2 NaX O5 88.63(3) 2 2 ? 
O5 NaX O5 107.20(4) 3 2 ? 
O5 NaX O5 107.20(4) . 2 ? 
O2 NaX O4 127.28(3) . 3 ? 
O2 NaX O4 73.17(3) 3 3 ? 
O2 NaX O4 127.28(3) 2 3 ? 
O5 NaX O4 54.938(14) 3 3 ? 
O5 NaX O4 54.937(14) . 3 ? 
O5 NaX O4 134.40(6) 2 3 ? 
O2 NaX O4 73.17(3) . . ? 
O2 NaX O4 127.28(3) 3 . ? 
O2 NaX O4 127.28(3) 2 . ? 
O5 NaX O4 134.40(6) 3 . ? 
O5 NaX O4 54.937(14) . . ? 
O5 NaX O4 54.937(14) 2 . ? 
O4 NaX O4 104.66(4) 3 . ? 
O2 NaX O4 127.28(3) . 2 ? 
O2 NaX O4 127.28(3) 3 2 ? 
O2 NaX O4 73.17(3) 2 2 ? 
O5 NaX O4 54.937(14) 3 2 ? 
O5 NaX O4 134.40(6) . 2 ? 
O5 NaX O4 54.936(14) 2 2 ? 
O4 NaX O4 104.66(4) 3 2 ? 
O4 NaX O4 104.66(4) . 2 ? 
O2 NaX Si 111.154(12) . 2 ? 
O2 NaX Si 149.63(3) 3 2 ? 
O2 NaX Si 82.65(2) 2 2 ? 
O5 NaX Si 80.11(2) 3 2 ? 
O5 NaX Si 121.60(4) . 2 ? 
O5 NaX Si 27.602(11) 2 2 ? 
O4 NaX Si 120.05(5) 3 2 ? 
O4 NaX Si 78.36(2) . 2 ? 
O4 NaX Si 27.625(11) 2 2 ? 
O2 NaX Si 82.65(2) . 5 ? 
O2 NaX Si 149.63(3) 3 5 ? 
O2 NaX Si 111.153(12) 2 5 ? 
O5 NaX Si 121.60(4) 3 5 ? 
O5 NaX Si 80.11(2) . 5 ? 
O5 NaX Si 27.602(11) 2 5 ? 
O4 NaX Si 120.05(5) 3 5 ? 
O4 NaX Si 27.626(11) . 5 ? 
O4 NaX Si 78.36(2) 2 5 ? 
Si NaX Si 51.213(14) 2 5 ? 
O2 NaX Si 149.63(3) . 4 ? 
O2 NaX Si 111.152(12) 3 4 ? 
O2 NaX Si 82.65(2) 2 4 ? 
O5 NaX Si 27.598(11) 3 4 ? 
O5 NaX Si 121.60(4) . 4 ? 
O5 NaX Si 80.11(2) 2 4 ? 
O4 NaX Si 78.36(2) 3 4 ? 
O4 NaX Si 120.05(5) . 4 ? 
O4 NaX Si 27.629(11) 2 4 ? 
Si NaX Si 52.698(15) 2 4 ? 
Si NaX Si 98.70(3) 5 4 ? 
O1 CrY O6 99.58(4) . 6 ? 
O1 CrY O6 99.59(4) . . ? 
O6 CrY O6 88.97(4) 6 . ? 
O1 CrY O2 82.75(4) . . ? 
O6 CrY O2 177.32(4) 6 . ? 
O6 CrY O2 89.36(4) . . ? 
O1 CrY O2 82.75(4) . 3 ? 
O6 CrY O2 89.36(4) 6 3 ? 
O6 CrY O2 177.32(4) . 3 ? 
O2 CrY O2 92.24(6) . 3 ? 
O1 CrY O3 179.02(6) . . ? 
O6 CrY O3 79.73(3) 6 . ? 
O6 CrY O3 79.73(3) . . ? 
O2 CrY O3 97.92(3) . . ? 
O2 CrY O3 97.92(3) 3 . ? 
O1 CrY CrY 40.40(3) . 2 ? 
O6 CrY CrY 139.75(2) 6 2 ? 
O6 CrY CrY 93.58(2) . 2 ? 
O2 CrY CrY 42.48(2) . 2 ? 
O2 CrY CrY 89.04(3) 3 2 ? 
O3 CrY CrY 140.22(2) . 2 ? 
O1 CrY CrY 40.40(3) . 3 ? 
O6 CrY CrY 93.58(2) 6 3 ? 
O6 CrY CrY 139.75(2) . 3 ? 
O2 CrY CrY 89.04(3) . 3 ? 
O2 CrY CrY 42.48(2) 3 3 ? 
O3 CrY CrY 140.22(2) . 3 ? 
CrY CrY CrY 60.0 2 3 ? 
O1 CrY MgZ 137.56(2) . 6 ? 
O6 CrY MgZ 40.53(2) 6 6 ? 
O6 CrY MgZ 94.32(2) . 6 ? 
O2 CrY MgZ 137.60(2) . 6 ? 
O2 CrY MgZ 83.05(3) 3 6 ? 
O3 CrY MgZ 41.991(15) . 6 ? 
CrY CrY MgZ 172.097(5) 2 6 ? 
CrY CrY MgZ 113.227(5) 3 6 ? 
O1 CrY MgZ 137.56(2) . . ? 
O6 CrY MgZ 94.32(2) 6 . ? 
O6 CrY MgZ 40.53(2) . . ? 
O2 CrY MgZ 83.05(3) . . ? 
O2 CrY MgZ 137.59(2) 3 . ? 
O3 CrY MgZ 41.992(15) . . ? 
CrY CrY MgZ 113.230(5) 2 . ? 
CrY CrY MgZ 172.099(5) 3 . ? 
MgZ CrY MgZ 73.182(9) 6 . ? 
O1 CrY NaX 88.92(5) . . ? 
O6 CrY NaX 134.17(2) 6 . ? 
O6 CrY NaX 134.17(2) . . ? 
O2 CrY NaX 46.86(3) . . ? 
O2 CrY NaX 46.86(3) 3 . ? 
O3 CrY NaX 92.06(4) . . ? 
CrY CrY NaX 64.752(10) 2 . ? 
CrY CrY NaX 64.752(10) 3 . ? 
MgZ CrY NaX 109.281(12) 6 . ? 
MgZ CrY NaX 109.281(12) . . ? 
O8 MgZ O8 172.72(3) 8 . ? 
O8 MgZ O7 95.09(3) 8 8 ? 
O8 MgZ O7 79.28(3) . 8 ? 
O8 MgZ O6 94.90(3) 8 . ? 
O8 MgZ O6 90.94(3) . . ? 
O7 MgZ O6 169.76(3) 8 . ? 
O8 MgZ O7 78.78(3) 8 15 ? 
O8 MgZ O7 96.56(3) . 15 ? 
O7 MgZ O7 90.771(12) 8 15 ? 
O6 MgZ O7 93.35(3) . 15 ? 
O8 MgZ O3 98.08(4) 8 . ? 
O8 MgZ O3 87.23(4) . . ? 
O7 MgZ O3 96.60(4) 8 . ? 
O6 MgZ O3 79.77(4) . . ? 
O7 MgZ O3 172.24(4) 15 . ? 
O8 MgZ MgZ 133.14(3) 8 15_554 ? 
O8 MgZ MgZ 40.11(2) . 15_554 ? 
O7 MgZ MgZ 41.38(2) 8 15_554 ? 
O6 MgZ MgZ 129.78(2) . 15_554 ? 
O7 MgZ MgZ 84.51(2) 15 15_554 ? 
O3 MgZ MgZ 102.64(3) . 15_554 ? 
O8 MgZ CrZ 133.14(3) 8 15_554 ? 
O8 MgZ CrZ 40.11(2) . 15_554 ? 
O7 MgZ CrZ 41.38(2) 8 15_554 ? 
O6 MgZ CrZ 129.78(2) . 15_554 ? 
O7 MgZ CrZ 84.51(2) 15 15_554 ? 
O3 MgZ CrZ 102.64(3) . 15_554 ? 
MgZ MgZ CrZ 0.000(12) 15_554 15_554 ? 
O8 MgZ MgZ 40.24(2) 8 8 ? 
O8 MgZ MgZ 136.45(3) . 8 ? 
O7 MgZ MgZ 104.04(2) 8 8 ? 
O6 MgZ MgZ 85.10(2) . 8 ? 
O7 MgZ MgZ 40.75(2) 15 8 ? 
O3 MgZ MgZ 134.04(3) . 8 ? 
MgZ MgZ MgZ 120.012(9) 15_554 8 ? 
CrZ MgZ MgZ 120.012(9) 15_554 8 ? 
O8 MgZ CrZ 40.24(2) 8 8 ? 
O8 MgZ CrZ 136.45(3) . 8 ? 
O7 MgZ CrZ 104.04(2) 8 8 ? 
O6 MgZ CrZ 85.10(2) . 8 ? 
O7 MgZ CrZ 40.75(2) 15 8 ? 
O3 MgZ CrZ 134.04(3) . 8 ? 
MgZ MgZ CrZ 120.012(9) 15_554 8 ? 
CrZ MgZ CrZ 120.012(9) 15_554 8 ? 
MgZ MgZ CrZ 0.0 8 8 ? 
O8 MgZ CrY 110.05(2) 8 . ? 
O8 MgZ CrY 77.23(2) . . ? 
O7 MgZ CrY 133.21(3) 8 . ? 
O6 MgZ CrY 39.86(2) . . ? 
O7 MgZ CrY 131.58(2) 15 . ? 
O3 MgZ CrY 42.70(3) . . ? 
MgZ MgZ CrY 113.723(10) 15_554 . ? 
CrZ MgZ CrY 113.723(10) 15_554 . ? 
MgZ MgZ CrY 120.818(9) 8 . ? 
CrZ MgZ CrY 120.818(9) 8 . ? 
O8 MgZ Si 77.66(3) 8 8 ? 
O8 MgZ Si 97.87(2) . 8 ? 
O7 MgZ Si 22.03(2) 8 8 ? 
O6 MgZ Si 162.73(2) . 8 ? 
O7 MgZ Si 100.32(2) 15 8 ? 
O3 MgZ Si 85.82(3) . 8 ? 
MgZ MgZ Si 62.701(7) 15_554 8 ? 
CrZ MgZ Si 62.701(7) 15_554 8 ? 
MgZ MgZ Si 98.375(10) 8 8 ? 
CrZ MgZ Si 98.375(10) 8 8 ? 
CrY MgZ Si 128.068(9) . 8 ? 
O8 B O8 119.64(14) . 5 ? 
O8 B O2 120.18(7) . . ? 
O8 B O2 120.18(7) 5 . ? 
O7 Si O6 110.86(4) . 1_554 ? 
O7 Si O4 110.44(5) . . ? 
O6 Si O4 111.31(5) 1_554 . ? 
O7 Si O5 110.78(5) . . ? 
O6 Si O5 109.91(4) 1_554 . ? 
O4 Si O5 103.31(6) . . ? 
O7 Si MgZ 27.69(3) . 15_554 ? 
O6 Si MgZ 131.32(3) 1_554 15_554 ? 
O4 Si MgZ 84.08(4) . 15_554 ? 
O5 Si MgZ 110.65(4) . 15_554 ? 
O7 Si MgZ 28.41(3) . 8_554 ? 
O6 Si MgZ 83.35(3) 1_554 8_554 ? 
O4 Si MgZ 130.08(4) . 8_554 ? 
O5 Si MgZ 116.29(4) . 8_554 ? 
MgZ Si MgZ 54.963(5) 15_554 8_554 ? 
O7 Si NaX 131.73(4) . . ? 
O6 Si NaX 117.36(3) 1_554 . ? 
O4 Si NaX 53.58(4) . . ? 
O5 Si NaX 50.45(4) . . ? 
MgZ Si NaX 108.92(2) 15_554 . ? 
MgZ Si NaX 157.41(2) 8_554 . ? 
CrY O1 CrY 99.21(6) 2 . ? 
CrY O1 CrY 99.21(6) 2 3 ? 
CrY O1 CrY 99.21(6) . 3 ? 
B O2 CrY 120.16(5) . 2 ? 
B O2 CrY 120.16(5) . . ? 
CrY O2 CrY 95.03(5) 2 . ? 
B O2 NaX 119.70(9) . . ? 
CrY O2 NaX 98.22(4) 2 . ? 
CrY O2 NaX 98.22(4) . . ? 
CrZ O3 MgZ 0.000(6) 6 6 ? 
CrZ O3 MgZ 125.04(6) 6 . ? 
MgZ O3 MgZ 125.04(6) 6 . ? 
CrZ O3 CrY 95.30(4) 6 . ? 
MgZ O3 CrY 95.30(4) 6 . ? 
MgZ O3 CrY 95.30(4) . . ? 
CrZ O3 H3 112.1(3) 6 . ? 
MgZ O3 H3 112.1(3) 6 . ? 
MgZ O3 H3 112.1(3) . . ? 
CrY O3 H3 113.9(12) . . ? 
Si O4 Si 142.12(8) 5 . ? 
Si O4 NaX 98.80(4) 5 . ? 
Si O4 NaX 98.80(4) . . ? 
Si O5 Si 131.73(7) . 6 ? 
Si O5 NaX 101.95(4) . . ? 
Si O5 NaX 101.95(4) 6 . ? 
Si O6 CrY 124.94(4) 1_556 . ? 
Si O6 MgZ 128.78(5) 1_556 . ? 
CrY O6 MgZ 99.61(4) . . ? 
Si O7 CrZ 130.28(5) . 15_554 ? 
Si O7 MgZ 130.28(5) . 15_554 ? 
CrZ O7 MgZ 0.000(12) 15_554 15_554 ? 
Si O7 MgZ 129.31(5) . 8_554 ? 
CrZ O7 MgZ 97.86(3) 15_554 8_554 ? 
MgZ O7 MgZ 97.86(3) 15_554 8_554 ? 
Si O7 CrZ 129.31(5) . 8_554 ? 
CrZ O7 CrZ 97.86(3) 15_554 8_554 ? 
MgZ O7 CrZ 97.86(3) 15_554 8_554 ? 
MgZ O7 CrZ 0.00(3) 8_554 8_554 ? 
B O8 CrZ 134.18(8) . 15_554 ? 
B O8 MgZ 134.18(8) . 15_554 ? 
CrZ O8 MgZ 0.00(2) 15_554 15_554 ? 
B O8 MgZ 125.61(8) . . ? 
CrZ O8 MgZ 99.65(3) 15_554 . ? 
MgZ O8 MgZ 99.65(3) 15_554 . ? 
 
_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              37.05 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    0.353 
_refine_diff_density_min   -0.363 
_refine_diff_density_rms    0.064 
