 
data_mna90a 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al2 Mg0.50 Mn0.50 O22 On2' 
_chemical_formula_weight          157.58 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'On'  'On'   0.0080   0.0060 
 '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' 
 'Al'  'Al'   0.0645   0.0514 
 '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' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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' 
 '-x+3/4, -y+1/4, z+1/2' 
 '-x+1/4, y+1/2, -z+3/4' 
 'x+1/2, -y+3/4, -z+1/4' 
 'z, x, y' 
 'z+1/2, -x+3/4, -y+1/4' 
 '-z+3/4, -x+1/4, y+1/2' 
 '-z+1/4, x+1/2, -y+3/4' 
 'y, z, x' 
 '-y+1/4, z+1/2, -x+3/4' 
 'y+1/2, -z+3/4, -x+1/4' 
 '-y+3/4, -z+1/4, x+1/2' 
 'y+3/4, x+1/4, -z+1/2' 
 '-y, -x, -z' 
 'y+1/4, -x+1/2, z+3/4' 
 '-y+1/2, x+3/4, z+1/4' 
 'x+3/4, z+1/4, -y+1/2' 
 '-x+1/2, z+3/4, y+1/4' 
 '-x, -z, -y' 
 'x+1/4, -z+1/2, y+3/4' 
 'z+3/4, y+1/4, -x+1/2' 
 'z+1/4, -y+1/2, x+3/4' 
 '-z+1/2, y+3/4, x+1/4' 
 '-z, -y, -x' 
 'x, y+1/2, z+1/2' 
 '-x+3/4, -y+3/4, z+1' 
 '-x+1/4, y+1, -z+5/4' 
 'x+1/2, -y+5/4, -z+3/4' 
 'z, x+1/2, y+1/2' 
 'z+1/2, -x+5/4, -y+3/4' 
 '-z+3/4, -x+3/4, y+1' 
 '-z+1/4, x+1, -y+5/4' 
 'y, z+1/2, x+1/2' 
 '-y+1/4, z+1, -x+5/4' 
 'y+1/2, -z+5/4, -x+3/4' 
 '-y+3/4, -z+3/4, x+1' 
 'y+3/4, x+3/4, -z+1' 
 '-y, -x+1/2, -z+1/2' 
 'y+1/4, -x+1, z+5/4' 
 '-y+1/2, x+5/4, z+3/4' 
 'x+3/4, z+3/4, -y+1' 
 '-x+1/2, z+5/4, y+3/4' 
 '-x, -z+1/2, -y+1/2' 
 'x+1/4, -z+1, y+5/4' 
 'z+3/4, y+3/4, -x+1' 
 'z+1/4, -y+1, x+5/4' 
 '-z+1/2, y+5/4, x+3/4' 
 '-z, -y+1/2, -x+1/2' 
 'x+1/2, y, z+1/2' 
 '-x+5/4, -y+1/4, z+1' 
 '-x+3/4, y+1/2, -z+5/4' 
 'x+1, -y+3/4, -z+3/4' 
 'z+1/2, x, y+1/2' 
 'z+1, -x+3/4, -y+3/4' 
 '-z+5/4, -x+1/4, y+1' 
 '-z+3/4, x+1/2, -y+5/4' 
 'y+1/2, z, x+1/2' 
 '-y+3/4, z+1/2, -x+5/4' 
 'y+1, -z+3/4, -x+3/4' 
 '-y+5/4, -z+1/4, x+1' 
 'y+5/4, x+1/4, -z+1' 
 '-y+1/2, -x, -z+1/2' 
 'y+3/4, -x+1/2, z+5/4' 
 '-y+1, x+3/4, z+3/4' 
 'x+5/4, z+1/4, -y+1' 
 '-x+1, z+3/4, y+3/4' 
 '-x+1/2, -z, -y+1/2' 
 'x+3/4, -z+1/2, y+5/4' 
 'z+5/4, y+1/4, -x+1' 
 'z+3/4, -y+1/2, x+5/4' 
 '-z+1, y+3/4, x+3/4' 
 '-z+1/2, -y, -x+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+5/4, -y+3/4, z+1/2' 
 '-x+3/4, y+1, -z+3/4' 
 'x+1, -y+5/4, -z+1/4' 
 'z+1/2, x+1/2, y' 
 'z+1, -x+5/4, -y+1/4' 
 '-z+5/4, -x+3/4, y+1/2' 
 '-z+3/4, x+1, -y+3/4' 
 'y+1/2, z+1/2, x' 
 '-y+3/4, z+1, -x+3/4' 
 'y+1, -z+5/4, -x+1/4' 
 '-y+5/4, -z+3/4, x+1/2' 
 'y+5/4, x+3/4, -z+1/2' 
 '-y+1/2, -x+1/2, -z' 
 'y+3/4, -x+1, z+3/4' 
 '-y+1, x+5/4, z+1/4' 
 'x+5/4, z+3/4, -y+1/2' 
 '-x+1, z+5/4, y+1/4' 
 '-x+1/2, -z+1/2, -y' 
 'x+3/4, -z+1, y+3/4' 
 'z+5/4, y+3/4, -x+1/2' 
 'z+3/4, -y+1, x+3/4' 
 '-z+1, y+5/4, x+1/4' 
 '-z+1/2, -y+1/2, -x' 
 '-x, -y, -z' 
 'x-3/4, y-1/4, -z-1/2' 
 'x-1/4, -y-1/2, z-3/4' 
 '-x-1/2, y-3/4, z-1/4' 
 '-z, -x, -y' 
 '-z-1/2, x-3/4, y-1/4' 
 'z-3/4, x-1/4, -y-1/2' 
 'z-1/4, -x-1/2, y-3/4' 
 '-y, -z, -x' 
 'y-1/4, -z-1/2, x-3/4' 
 '-y-1/2, z-3/4, x-1/4' 
 'y-3/4, z-1/4, -x-1/2' 
 '-y-3/4, -x-1/4, z-1/2' 
 'y, x, z' 
 '-y-1/4, x-1/2, -z-3/4' 
 'y-1/2, -x-3/4, -z-1/4' 
 '-x-3/4, -z-1/4, y-1/2' 
 'x-1/2, -z-3/4, -y-1/4' 
 'x, z, y' 
 '-x-1/4, z-1/2, -y-3/4' 
 '-z-3/4, -y-1/4, x-1/2' 
 '-z-1/4, y-1/2, -x-3/4' 
 'z-1/2, -y-3/4, -x-1/4' 
 'z, y, x' 
 '-x, -y+1/2, -z+1/2' 
 'x-3/4, y+1/4, -z' 
 'x-1/4, -y, z-1/4' 
 '-x-1/2, y-1/4, z+1/4' 
 '-z, -x+1/2, -y+1/2' 
 '-z-1/2, x-1/4, y+1/4' 
 'z-3/4, x+1/4, -y' 
 'z-1/4, -x, y-1/4' 
 '-y, -z+1/2, -x+1/2' 
 'y-1/4, -z, x-1/4' 
 '-y-1/2, z-1/4, x+1/4' 
 'y-3/4, z+1/4, -x' 
 '-y-3/4, -x+1/4, z' 
 'y, x+1/2, z+1/2' 
 '-y-1/4, x, -z-1/4' 
 'y-1/2, -x-1/4, -z+1/4' 
 '-x-3/4, -z+1/4, y' 
 'x-1/2, -z-1/4, -y+1/4' 
 'x, z+1/2, y+1/2' 
 '-x-1/4, z, -y-1/4' 
 '-z-3/4, -y+1/4, x' 
 '-z-1/4, y, -x-1/4' 
 'z-1/2, -y-1/4, -x+1/4' 
 'z, y+1/2, x+1/2' 
 '-x+1/2, -y, -z+1/2' 
 'x-1/4, y-1/4, -z' 
 'x+1/4, -y-1/2, z-1/4' 
 '-x, y-3/4, z+1/4' 
 '-z+1/2, -x, -y+1/2' 
 '-z, x-3/4, y+1/4' 
 'z-1/4, x-1/4, -y' 
 'z+1/4, -x-1/2, y-1/4' 
 '-y+1/2, -z, -x+1/2' 
 'y+1/4, -z-1/2, x-1/4' 
 '-y, z-3/4, x+1/4' 
 'y-1/4, z-1/4, -x' 
 '-y-1/4, -x-1/4, z' 
 'y+1/2, x, z+1/2' 
 '-y+1/4, x-1/2, -z-1/4' 
 'y, -x-3/4, -z+1/4' 
 '-x-1/4, -z-1/4, y' 
 'x, -z-3/4, -y+1/4' 
 'x+1/2, z, y+1/2' 
 '-x+1/4, z-1/2, -y-1/4' 
 '-z-1/4, -y-1/4, x' 
 '-z+1/4, y-1/2, -x-1/4' 
 'z, -y-3/4, -x+1/4' 
 'z+1/2, y, x+1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x-1/4, y+1/4, -z-1/2' 
 'x+1/4, -y, z-3/4' 
 '-x, y-1/4, z-1/4' 
 '-z+1/2, -x+1/2, -y' 
 '-z, x-1/4, y-1/4' 
 'z-1/4, x+1/4, -y-1/2' 
 'z+1/4, -x, y-3/4' 
 '-y+1/2, -z+1/2, -x' 
 'y+1/4, -z, x-3/4' 
 '-y, z-1/4, x-1/4' 
 'y-1/4, z+1/4, -x-1/2' 
 '-y-1/4, -x+1/4, z-1/2' 
 'y+1/2, x+1/2, z' 
 '-y+1/4, x, -z-3/4' 
 'y, -x-1/4, -z-1/4' 
 '-x-1/4, -z+1/4, y-1/2' 
 'x, -z-1/4, -y-1/4' 
 'x+1/2, z+1/2, y' 
 '-x+1/4, z, -y-3/4' 
 '-z-1/4, -y+1/4, x-1/2' 
 '-z+1/4, y, -x-3/4' 
 'z, -y-1/4, -x-1/4' 
 'z+1/2, y+1/2, x' 
 
_cell_length_a                    8.1811(3) 
_cell_length_b                    8.1811(3) 
_cell_length_c                    8.1811(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      547.56(3) 
_cell_formula_units_Z             8 
_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     3.823 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              644 
_exptl_absorpt_coefficient_mu     3.522 
_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             639 
_diffrn_reflns_av_R_equivalents   0.0273 
_diffrn_reflns_av_sigmaI/netI     0.0177 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          4.31 
_diffrn_reflns_theta_max          47.49 
_reflns_number_total              151 
_reflns_number_gt                 147 
_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^)+(0.0153P)^2^+0.5884P] 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        0.047(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          151 
_refine_ls_number_parameters      11 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0165 
_refine_ls_R_factor_gt            0.0161 
_refine_ls_wR_factor_ref          0.0365 
_refine_ls_wR_factor_gt           0.0363 
_refine_ls_goodness_of_fit_ref    1.142 
_refine_ls_restrained_S_all       1.142 
_refine_ls_shift/su_max           0.000 
_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 
AlM Al 0.5000 0.5000 0.5000 0.00439(11) Uani 1.002(4) 12 d SP . . 
MgT Mg 0.1250 0.1250 0.1250 0.00550(10) Uani 0.226(7) 24 d SP . . 
MnT Mn 0.1250 0.1250 0.1250 0.00550(10) Uani 0.774(7) 24 d SP . . 
On On 0.26481(5) 0.26481(5) 0.26481(5) 0.00845(14) Uani 0.38 6 d SP . . 
O2 O2 0.26481(5) 0.26481(5) 0.26481(5) 0.00845(14) Uani 0.62 6 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 
AlM 0.00439(11) 0.00439(11) 0.00439(11) -0.00018(6) -0.00018(6) -0.00018(6) 
MgT 0.00550(10) 0.00550(10) 0.00550(10) 0.000 0.000 0.000 
MnT 0.00550(10) 0.00550(10) 0.00550(10) 0.000 0.000 0.000 
On 0.00845(14) 0.00845(14) 0.00845(14) 0.00050(11) 0.00050(11) 0.00050(11) 
O2 0.00845(14) 0.00845(14) 0.00845(14) 0.00050(11) 0.00050(11) 0.00050(11) 
 
_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 
AlM O2 1.9318(4) 148_665 ? 
AlM O2 1.9318(4) 52_455 ? 
AlM O2 1.9318(4) 171_566 ? 
AlM O2 1.9318(4) 75_545 ? 
AlM O2 1.9318(4) 122_656 ? 
AlM O2 1.9318(4) 26_554 ? 
AlM On 1.9318(4) 148_665 ? 
AlM On 1.9318(4) 26_554 ? 
AlM On 1.9318(4) 122_656 ? 
AlM On 1.9318(4) 75_545 ? 
AlM On 1.9318(4) 171_566 ? 
AlM On 1.9318(4) 52_455 ? 
MgT O2 1.9810(8) 76_445 ? 
MgT O2 1.9810(8) 27_544 ? 
MgT O2 1.9810(8) 50_454 ? 
MgT On 1.9810(8) 76_445 ? 
MgT On 1.9810(8) 27_544 ? 
MgT On 1.9810(8) 50_454 ? 
MgT On 1.9811(8) . ? 
MgT MgT 3.54252(13) 97 ? 
MgT MgT 3.54252(13) 169 ? 
MgT MgT 3.54252(13) 121 ? 
MgT MgT 3.54252(13) 145 ? 
On AlM 1.9318(4) 52_455 ? 
On AlM 1.9318(4) 75_545 ? 
On AlM 1.9318(4) 26_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 AlM O2 180.0 148_665 52_455 ? 
O2 AlM O2 82.60(3) 148_665 171_566 ? 
O2 AlM O2 97.40(3) 52_455 171_566 ? 
O2 AlM O2 97.40(3) 148_665 75_545 ? 
O2 AlM O2 82.60(3) 52_455 75_545 ? 
O2 AlM O2 180.0 171_566 75_545 ? 
O2 AlM O2 82.60(3) 148_665 122_656 ? 
O2 AlM O2 97.40(3) 52_455 122_656 ? 
O2 AlM O2 82.60(3) 171_566 122_656 ? 
O2 AlM O2 97.40(3) 75_545 122_656 ? 
O2 AlM O2 97.40(3) 148_665 26_554 ? 
O2 AlM O2 82.60(3) 52_455 26_554 ? 
O2 AlM O2 97.40(3) 171_566 26_554 ? 
O2 AlM O2 82.60(3) 75_545 26_554 ? 
O2 AlM O2 180.0 122_656 26_554 ? 
O2 AlM On 0.00(3) 148_665 148_665 ? 
O2 AlM On 180.00(3) 52_455 148_665 ? 
O2 AlM On 82.60(3) 171_566 148_665 ? 
O2 AlM On 97.40(3) 75_545 148_665 ? 
O2 AlM On 82.60(3) 122_656 148_665 ? 
O2 AlM On 97.40(3) 26_554 148_665 ? 
O2 AlM On 97.40(3) 148_665 26_554 ? 
O2 AlM On 82.60(3) 52_455 26_554 ? 
O2 AlM On 97.40(3) 171_566 26_554 ? 
O2 AlM On 82.60(3) 75_545 26_554 ? 
O2 AlM On 180.0 122_656 26_554 ? 
O2 AlM On 0.00(5) 26_554 26_554 ? 
On AlM On 97.40(3) 148_665 26_554 ? 
O2 AlM On 82.60(3) 148_665 122_656 ? 
O2 AlM On 97.40(3) 52_455 122_656 ? 
O2 AlM On 82.60(3) 171_566 122_656 ? 
O2 AlM On 97.40(3) 75_545 122_656 ? 
O2 AlM On 0.00(5) 122_656 122_656 ? 
O2 AlM On 180.0 26_554 122_656 ? 
On AlM On 82.60(3) 148_665 122_656 ? 
On AlM On 180.0 26_554 122_656 ? 
O2 AlM On 97.40(3) 148_665 75_545 ? 
O2 AlM On 82.60(3) 52_455 75_545 ? 
O2 AlM On 180.0 171_566 75_545 ? 
O2 AlM On 0.00(5) 75_545 75_545 ? 
O2 AlM On 97.40(3) 122_656 75_545 ? 
O2 AlM On 82.60(3) 26_554 75_545 ? 
On AlM On 97.40(3) 148_665 75_545 ? 
On AlM On 82.60(3) 26_554 75_545 ? 
On AlM On 97.40(3) 122_656 75_545 ? 
O2 AlM On 82.60(3) 148_665 171_566 ? 
O2 AlM On 97.40(3) 52_455 171_566 ? 
O2 AlM On 0.00(5) 171_566 171_566 ? 
O2 AlM On 180.0 75_545 171_566 ? 
O2 AlM On 82.60(3) 122_656 171_566 ? 
O2 AlM On 97.40(3) 26_554 171_566 ? 
On AlM On 82.60(3) 148_665 171_566 ? 
On AlM On 97.40(3) 26_554 171_566 ? 
On AlM On 82.60(3) 122_656 171_566 ? 
On AlM On 180.0 75_545 171_566 ? 
O2 AlM On 180.0 148_665 52_455 ? 
O2 AlM On 0.00(5) 52_455 52_455 ? 
O2 AlM On 97.40(3) 171_566 52_455 ? 
O2 AlM On 82.60(3) 75_545 52_455 ? 
O2 AlM On 97.40(3) 122_656 52_455 ? 
O2 AlM On 82.60(3) 26_554 52_455 ? 
On AlM On 180.0 148_665 52_455 ? 
On AlM On 82.60(3) 26_554 52_455 ? 
On AlM On 97.40(3) 122_656 52_455 ? 
On AlM On 82.60(3) 75_545 52_455 ? 
On AlM On 97.40(3) 171_566 52_455 ? 
O2 MgT O2 109.5 76_445 27_544 ? 
O2 MgT O2 109.5 76_445 50_454 ? 
O2 MgT O2 109.5 27_544 50_454 ? 
O2 MgT On 0.00(6) 76_445 76_445 ? 
O2 MgT On 109.5 27_544 76_445 ? 
O2 MgT On 109.5 50_454 76_445 ? 
O2 MgT On 109.5 76_445 27_544 ? 
O2 MgT On 0.00(4) 27_544 27_544 ? 
O2 MgT On 109.5 50_454 27_544 ? 
On MgT On 109.5 76_445 27_544 ? 
O2 MgT On 109.5 76_445 50_454 ? 
O2 MgT On 109.5 27_544 50_454 ? 
O2 MgT On 0.00(4) 50_454 50_454 ? 
On MgT On 109.5 76_445 50_454 ? 
On MgT On 109.5 27_544 50_454 ? 
O2 MgT On 109.5 76_445 . ? 
O2 MgT On 109.5 27_544 . ? 
O2 MgT On 109.5 50_454 . ? 
On MgT On 109.5 76_445 . ? 
On MgT On 109.5 27_544 . ? 
On MgT On 109.5 50_454 . ? 
O2 MgT MgT 70.5 76_445 97 ? 
O2 MgT MgT 70.5 27_544 97 ? 
O2 MgT MgT 70.5 50_454 97 ? 
On MgT MgT 70.5 76_445 97 ? 
On MgT MgT 70.5 27_544 97 ? 
On MgT MgT 70.5 50_454 97 ? 
On MgT MgT 180.000(10) . 97 ? 
O2 MgT MgT 70.5 76_445 169 ? 
O2 MgT MgT 70.5 27_544 169 ? 
O2 MgT MgT 180.000(10) 50_454 169 ? 
On MgT MgT 70.5 76_445 169 ? 
On MgT MgT 70.5 27_544 169 ? 
On MgT MgT 180.000(10) 50_454 169 ? 
On MgT MgT 70.5 . 169 ? 
MgT MgT MgT 109.5 97 169 ? 
O2 MgT MgT 180.00(3) 76_445 121 ? 
O2 MgT MgT 70.5 27_544 121 ? 
O2 MgT MgT 70.5 50_454 121 ? 
On MgT MgT 180.00(3) 76_445 121 ? 
On MgT MgT 70.5 27_544 121 ? 
On MgT MgT 70.5 50_454 121 ? 
On MgT MgT 70.5 . 121 ? 
MgT MgT MgT 109.5 97 121 ? 
MgT MgT MgT 109.5 169 121 ? 
O2 MgT MgT 70.5 76_445 145 ? 
O2 MgT MgT 180.000(10) 27_544 145 ? 
O2 MgT MgT 70.5 50_454 145 ? 
On MgT MgT 70.5 76_445 145 ? 
On MgT MgT 180.000(10) 27_544 145 ? 
On MgT MgT 70.5 50_454 145 ? 
On MgT MgT 70.5 . 145 ? 
MgT MgT MgT 109.5 97 145 ? 
MgT MgT MgT 109.5 169 145 ? 
MgT MgT MgT 109.5 121 145 ? 
AlM On AlM 96.95(3) 52_455 75_545 ? 
AlM On AlM 96.95(3) 52_455 26_554 ? 
AlM On AlM 96.95(3) 75_545 26_554 ? 
AlM On MgT 120.177(19) 52_455 . ? 
AlM On MgT 120.177(19) 75_545 . ? 
AlM On MgT 120.177(19) 26_554 . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              47.49 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.334 
_refine_diff_density_min   -0.476 
_refine_diff_density_rms    0.098 
