 
data_4739 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common            'Anatolyite'
_chemical_melting_point           ? 
_chemical_formula_moiety          
'Al1.09 As6 Ca0.67 Fe1.38 Mg1.53 Na6.19 O24' 
_chemical_formula_sum 
 'Al1.09 As6 Ca0.67 Fe1.38 Mg1.53 Na6.19 O24' 
_chemical_formula_weight          1146.49 
 
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' 
 'As'  'As'   0.0499   2.0058 
 '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' 
 'Cu'  'Cu'   0.3201   1.2651 
 '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' 
 
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M    'R -3c'  

loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x-y, -y, -z+1/2' 
 '-x, -x+y, -z+1/2' 
 'y, x, -z+1/2' 
 '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' 
 'x-y+2/3, -y+1/3, -z+5/6' 
 '-x+2/3, -x+y+1/3, -z+5/6' 
 'y+2/3, x+1/3, -z+5/6' 
 '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' 
 'x-y+1/3, -y+2/3, -z+7/6' 
 '-x+1/3, -x+y+2/3, -z+7/6' 
 'y+1/3, x+2/3, -z+7/6' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+y, y, z-1/2' 
 'x, x-y, z-1/2' 
 '-y, -x, z-1/2' 
 '-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' 
 '-x+y+2/3, y+1/3, z-1/6' 
 'x+2/3, x-y+1/3, z-1/6' 
 '-y+2/3, -x+1/3, z-1/6' 
 '-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' 
 '-x+y+1/3, y+2/3, z+1/6' 
 'x+1/3, x-y+2/3, z+1/6' 
 '-y+1/3, -x+2/3, z+1/6' 
 
_cell_length_a                    13.6574(10) 
_cell_length_b                    13.6574(10) 
_cell_length_c                    18.2349(17) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2945.6(4) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4544
_cell_measurement_theta_min       2.82 
_cell_measurement_theta_max       31.72 
 
_exptl_crystal_description        'equant rhombohedral-prismatic'
_exptl_crystal_colour             'pale brownish-pinkish' 
_exptl_crystal_size_max           0.0550 
_exptl_crystal_size_mid           0.0400
_exptl_crystal_size_min           0.0300
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.878 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3239 
_exptl_absorpt_coefficient_mu     11.632 
_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   'STOE StadiVari'   
_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             14594 
_diffrn_reflns_av_R_equivalents   0.2007 
_diffrn_reflns_av_sigmaI/netI     0.1416 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          31.72 
_reflns_number_total              1101 
_reflns_number_gt                 616 
_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)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none  
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1101 
_refine_ls_number_parameters      68 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.1114 
_refine_ls_R_factor_gt            0.0477 
_refine_ls_wR_factor_ref          0.0959 
_refine_ls_wR_factor_gt           0.0833 
_refine_ls_goodness_of_fit_ref    0.794 
_refine_ls_restrained_S_all       0.793 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ca1 Ca 0.0000 0.0000 0.0000 0.0226(15) Uani 0.67(3) 6 d SP . . 
Na1 Na 0.0000 0.0000 0.0000 0.0226(15) Uani 0.19(3) 6 d SP . . 
Na2 Na 0.7861(3) 0.0149(3) 0.05256(19) 0.0276(7) Uani 1 1 d . . . 
Al1 Al 0.0000 0.0000 0.2500 0.0117(14) Uani 0.91(2) 6 d SP . . 
Fe1 Fe 0.0000 0.0000 0.2500 0.0117(14) Uani 0.09(2) 6 d SP . . 
Mg2 Mg 0.77739(14) 0.0000 0.2500 0.0112(4) Uani 0.51 2 d SP . . 
Fe2 Fe 0.77739(14) 0.0000 0.2500 0.0112(4) Uani 0.43 2 d SP . . 
Al2 Al 0.77739(14) 0.0000 0.2500 0.0112(4) Uani 0.06 2 d SP . . 
As As 0.18114(5) 0.98895(5) 0.14623(4) 0.01251(18) Uani 1 1 d . . . 
O1 O 0.5239(4) 0.0619(4) 0.1541(3) 0.0212(12) Uani 1 1 d . . . 
O2 O 0.7167(4) 0.0617(4) 0.1766(3) 0.0193(10) Uani 1 1 d . . . 
O3 O 0.6000(4) 0.1989(4) 0.0263(3) 0.0127(8) Uani 1 1 d . . . 
O4 O 0.0123(5) 0.1534(5) 0.0609(3) 0.0232(11) 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 
Ca1 O4 2.302(5) . ? 
Ca1 O4 2.302(5) 3 ? 
Ca1 O4 2.302(5) 19 ? 
Ca1 O4 2.302(5) 20 ? 
Ca1 O4 2.302(5) 2 ? 
Ca1 O4 2.302(5) 21 ? 
Ca1 Na2 3.176(3) 3_665 ? 
Ca1 Na2 3.176(3) 21_445 ? 
Ca1 Na2 3.176(3) 2_545 ? 
Ca1 Na2 3.176(3) 20_565 ? 
Ca1 Na2 3.176(3) 19_655 ? 
Ca1 Na2 3.176(3) 1_455 ? 
Na2 O4 2.303(6) 21_655 ? 
Na2 O1 2.555(6) 17_654 ? 
Na2 O2 2.560(6) 17_654 ? 
Na2 O4 2.646(7) 2_655 ? 
Na2 O2 2.652(6) . ? 
Na2 O4 2.702(7) 1_655 ? 
Na2 O1 2.874(7) 26 ? 
Na2 O1 2.910(6) 30 ? 
Na2 Na2 3.040(7) 17_654 ? 
Na2 Ca1 3.176(3) 1_655 ? 
Na2 Na1 3.176(3) 1_655 ? 
Na2 As 3.202(3) 30_655 ? 
Al1 O3 1.900(5) 27_445 ? 
Al1 O3 1.900(5) 35_445 ? 
Al1 O3 1.900(5) 34_545 ? 
Al1 O3 1.900(5) 25 ? 
Al1 O3 1.900(5) 26_455 ? 
Al1 O3 1.900(5) 36 ? 
Al1 Mg2 3.0403(19) 3_665 ? 
Al1 Mg2 3.0403(19) 1_455 ? 
Al1 Mg2 3.0403(19) 2_545 ? 
Mg2 O2 1.972(5) 4 ? 
Mg2 O2 1.972(5) . ? 
Mg2 O1 2.005(5) 26 ? 
Mg2 O1 2.005(5) 35_545 ? 
Mg2 O3 2.121(5) 26 ? 
Mg2 O3 2.122(5) 35_545 ? 
Mg2 Fe1 3.0403(19) 1_655 ? 
Mg2 Al1 3.0403(19) 1_655 ? 
Mg2 As 3.3017(12) 6 ? 
Mg2 As 3.3017(12) 3 ? 
Mg2 Na2 3.605(3) 4 ? 
As O4 1.647(6) 3_565 ? 
As O2 1.677(5) 27_455 ? 
As O1 1.681(5) 27_455 ? 
As O3 1.714(5) 36_565 ? 
As Na2 3.202(3) 36_565 ? 
As Na2 3.283(4) 3_675 ? 
As Mg2 3.3017(12) 2 ? 
As Na2 3.312(3) 2 ? 
O1 As 1.681(5) 26_445 ? 
O1 Al2 2.006(5) 27_445 ? 
O1 Fe2 2.006(5) 27_445 ? 
O1 Mg2 2.006(5) 27_445 ? 
O1 Na2 2.555(6) 17_654 ? 
O1 Na2 2.874(7) 27_445 ? 
O1 Na2 2.910(6) 36 ? 
O2 As 1.677(5) 26_445 ? 
O2 Na2 2.560(6) 17_654 ? 
O3 As 1.714(5) 30_655 ? 
O3 Al1 1.900(5) 25 ? 
O3 Fe1 1.900(5) 25 ? 
O3 Mg2 2.122(5) 27_445 ? 
O3 Fe2 2.122(5) 27_445 ? 
O3 Al2 2.122(5) 27_445 ? 
O4 As 1.647(6) 2_665 ? 
O4 Na2 2.303(6) 20_565 ? 
O4 Na2 2.646(7) 3_665 ? 
O4 Na2 2.702(7) 1_455 ? 
 
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 
O4 Ca1 O4 98.70(17) . 3 ? 
O4 Ca1 O4 180.0(3) . 19 ? 
O4 Ca1 O4 81.30(17) 3 19 ? 
O4 Ca1 O4 81.30(17) . 20 ? 
O4 Ca1 O4 81.30(17) 3 20 ? 
O4 Ca1 O4 98.70(17) 19 20 ? 
O4 Ca1 O4 98.70(17) . 2 ? 
O4 Ca1 O4 98.70(17) 3 2 ? 
O4 Ca1 O4 81.30(17) 19 2 ? 
O4 Ca1 O4 180.0(5) 20 2 ? 
O4 Ca1 O4 81.30(17) . 21 ? 
O4 Ca1 O4 180.0(4) 3 21 ? 
O4 Ca1 O4 98.70(17) 19 21 ? 
O4 Ca1 O4 98.70(17) 20 21 ? 
O4 Ca1 O4 81.30(17) 2 21 ? 
O4 Ca1 Na2 55.02(16) . 3_665 ? 
O4 Ca1 Na2 56.44(16) 3 3_665 ? 
O4 Ca1 Na2 124.98(16) 19 3_665 ? 
O4 Ca1 Na2 46.40(15) 20 3_665 ? 
O4 Ca1 Na2 133.60(15) 2 3_665 ? 
O4 Ca1 Na2 123.56(16) 21 3_665 ? 
O4 Ca1 Na2 124.98(16) . 21_445 ? 
O4 Ca1 Na2 123.56(16) 3 21_445 ? 
O4 Ca1 Na2 55.02(16) 19 21_445 ? 
O4 Ca1 Na2 133.60(15) 20 21_445 ? 
O4 Ca1 Na2 46.40(15) 2 21_445 ? 
O4 Ca1 Na2 56.44(16) 21 21_445 ? 
Na2 Ca1 Na2 180.0(2) 3_665 21_445 ? 
O4 Ca1 Na2 133.60(15) . 2_545 ? 
O4 Ca1 Na2 55.02(16) 3 2_545 ? 
O4 Ca1 Na2 46.40(15) 19 2_545 ? 
O4 Ca1 Na2 123.56(16) 20 2_545 ? 
O4 Ca1 Na2 56.44(16) 2 2_545 ? 
O4 Ca1 Na2 124.98(16) 21 2_545 ? 
Na2 Ca1 Na2 111.31(6) 3_665 2_545 ? 
Na2 Ca1 Na2 68.69(6) 21_445 2_545 ? 
O4 Ca1 Na2 46.40(15) . 20_565 ? 
O4 Ca1 Na2 124.98(16) 3 20_565 ? 
O4 Ca1 Na2 133.60(15) 19 20_565 ? 
O4 Ca1 Na2 56.44(16) 20 20_565 ? 
O4 Ca1 Na2 123.56(16) 2 20_565 ? 
O4 Ca1 Na2 55.02(16) 21 20_565 ? 
Na2 Ca1 Na2 68.69(6) 3_665 20_565 ? 
Na2 Ca1 Na2 111.31(6) 21_445 20_565 ? 
Na2 Ca1 Na2 180.00(16) 2_545 20_565 ? 
O4 Ca1 Na2 123.56(16) . 19_655 ? 
O4 Ca1 Na2 46.40(15) 3 19_655 ? 
O4 Ca1 Na2 56.44(16) 19 19_655 ? 
O4 Ca1 Na2 55.02(16) 20 19_655 ? 
O4 Ca1 Na2 124.98(16) 2 19_655 ? 
O4 Ca1 Na2 133.60(15) 21 19_655 ? 
Na2 Ca1 Na2 68.69(6) 3_665 19_655 ? 
Na2 Ca1 Na2 111.31(6) 21_445 19_655 ? 
Na2 Ca1 Na2 68.69(6) 2_545 19_655 ? 
Na2 Ca1 Na2 111.31(6) 20_565 19_655 ? 
O4 Ca1 Na2 56.44(16) . 1_455 ? 
O4 Ca1 Na2 133.60(15) 3 1_455 ? 
O4 Ca1 Na2 123.56(16) 19 1_455 ? 
O4 Ca1 Na2 124.98(16) 20 1_455 ? 
O4 Ca1 Na2 55.02(16) 2 1_455 ? 
O4 Ca1 Na2 46.40(15) 21 1_455 ? 
Na2 Ca1 Na2 111.31(6) 3_665 1_455 ? 
Na2 Ca1 Na2 68.69(6) 21_445 1_455 ? 
Na2 Ca1 Na2 111.31(6) 2_545 1_455 ? 
Na2 Ca1 Na2 68.69(6) 20_565 1_455 ? 
Na2 Ca1 Na2 180.00(16) 19_655 1_455 ? 
O4 Na2 O1 85.6(2) 21_655 17_654 ? 
O4 Na2 O2 89.6(2) 21_655 17_654 ? 
O1 Na2 O2 62.83(17) 17_654 17_654 ? 
O4 Na2 O4 74.2(3) 21_655 2_655 ? 
O1 Na2 O4 154.5(2) 17_654 2_655 ? 
O2 Na2 O4 130.9(2) 17_654 2_655 ? 
O4 Na2 O2 168.3(2) 21_655 . ? 
O1 Na2 O2 82.92(19) 17_654 . ? 
O2 Na2 O2 87.4(2) 17_654 . ? 
O4 Na2 O2 116.0(2) 2_655 . ? 
O4 Na2 O4 73.1(2) 21_655 1_655 ? 
O1 Na2 O4 77.68(18) 17_654 1_655 ? 
O2 Na2 O4 138.1(2) 17_654 1_655 ? 
O4 Na2 O4 81.5(2) 2_655 1_655 ? 
O2 Na2 O4 101.8(2) . 1_655 ? 
O4 Na2 O1 133.2(2) 21_655 26 ? 
O1 Na2 O1 140.7(2) 17_654 26 ? 
O2 Na2 O1 114.19(19) 17_654 26 ? 
O4 Na2 O1 59.59(17) 2_655 26 ? 
O2 Na2 O1 57.99(16) . 26 ? 
O4 Na2 O1 105.04(18) 1_655 26 ? 
O4 Na2 O1 77.6(2) 21_655 30 ? 
O1 Na2 O1 118.43(14) 17_654 30 ? 
O2 Na2 O1 58.37(16) 17_654 30 ? 
O4 Na2 O1 72.84(17) 2_655 30 ? 
O2 Na2 O1 110.2(2) . 30 ? 
O4 Na2 O1 145.28(19) 1_655 30 ? 
O1 Na2 O1 82.0(2) 26 30 ? 
O4 Na2 Na2 132.8(2) 21_655 17_654 ? 
O1 Na2 Na2 101.88(13) 17_654 17_654 ? 
O2 Na2 Na2 55.73(16) 17_654 17_654 ? 
O4 Na2 Na2 103.29(14) 2_655 17_654 ? 
O2 Na2 Na2 52.93(14) . 17_654 ? 
O4 Na2 Na2 154.1(2) 1_655 17_654 ? 
O1 Na2 Na2 58.88(13) 26 17_654 ? 
O1 Na2 Na2 57.70(15) 30 17_654 ? 
O4 Na2 Ca1 46.38(14) 21_655 1_655 ? 
O1 Na2 Ca1 109.07(16) 17_654 1_655 ? 
O2 Na2 Ca1 135.81(18) 17_654 1_655 ? 
O4 Na2 Ca1 45.45(13) 2_655 1_655 ? 
O2 Na2 Ca1 136.41(17) . 1_655 ? 
O4 Na2 Ca1 45.22(12) 1_655 1_655 ? 
O1 Na2 Ca1 98.37(13) 26 1_655 ? 
O1 Na2 Ca1 100.47(14) 30 1_655 ? 
Na2 Na2 Ca1 148.39(6) 17_654 1_655 ? 
O4 Na2 Na1 46.38(14) 21_655 1_655 ? 
O1 Na2 Na1 109.07(16) 17_654 1_655 ? 
O2 Na2 Na1 135.81(18) 17_654 1_655 ? 
O4 Na2 Na1 45.45(13) 2_655 1_655 ? 
O2 Na2 Na1 136.41(17) . 1_655 ? 
O4 Na2 Na1 45.22(12) 1_655 1_655 ? 
O1 Na2 Na1 98.37(13) 26 1_655 ? 
O1 Na2 Na1 100.47(14) 30 1_655 ? 
Na2 Na2 Na1 148.39(6) 17_654 1_655 ? 
Ca1 Na2 Na1 0.0 1_655 1_655 ? 
O4 Na2 As 88.00(17) 21_655 30_655 ? 
O1 Na2 As 31.46(12) 17_654 30_655 ? 
O2 Na2 As 31.39(11) 17_654 30_655 ? 
O4 Na2 As 156.47(18) 2_655 30_655 ? 
O2 Na2 As 83.54(13) . 30_655 ? 
O4 Na2 As 108.35(16) 1_655 30_655 ? 
O1 Na2 As 133.21(15) 26 30_655 ? 
O1 Na2 As 88.56(14) 30 30_655 ? 
Na2 Na2 As 77.37(9) 17_654 30_655 ? 
Ca1 Na2 As 128.42(11) 1_655 30_655 ? 
Na1 Na2 As 128.42(11) 1_655 30_655 ? 
O3 Al1 O3 179.6(3) 27_445 35_445 ? 
O3 Al1 O3 87.4(3) 27_445 34_545 ? 
O3 Al1 O3 92.9(2) 35_445 34_545 ? 
O3 Al1 O3 92.9(2) 27_445 25 ? 
O3 Al1 O3 86.7(3) 35_445 25 ? 
O3 Al1 O3 179.6(3) 34_545 25 ? 
O3 Al1 O3 92.9(2) 27_445 26_455 ? 
O3 Al1 O3 87.4(3) 35_445 26_455 ? 
O3 Al1 O3 86.7(3) 34_545 26_455 ? 
O3 Al1 O3 92.9(2) 25 26_455 ? 
O3 Al1 O3 86.7(3) 27_445 36 ? 
O3 Al1 O3 92.9(2) 35_445 36 ? 
O3 Al1 O3 92.9(2) 34_545 36 ? 
O3 Al1 O3 87.4(3) 25 36 ? 
O3 Al1 O3 179.6(3) 26_455 36 ? 
O3 Al1 Mg2 89.78(13) 27_445 3_665 ? 
O3 Al1 Mg2 89.78(13) 35_445 3_665 ? 
O3 Al1 Mg2 136.63(14) 34_545 3_665 ? 
O3 Al1 Mg2 43.70(14) 25 3_665 ? 
O3 Al1 Mg2 136.63(14) 26_455 3_665 ? 
O3 Al1 Mg2 43.70(14) 36 3_665 ? 
O3 Al1 Mg2 136.63(14) 27_445 1_455 ? 
O3 Al1 Mg2 43.70(14) 35_445 1_455 ? 
O3 Al1 Mg2 89.78(13) 34_545 1_455 ? 
O3 Al1 Mg2 89.77(13) 25 1_455 ? 
O3 Al1 Mg2 43.70(14) 26_455 1_455 ? 
O3 Al1 Mg2 136.63(14) 36 1_455 ? 
Mg2 Al1 Mg2 120.0 3_665 1_455 ? 
O3 Al1 Mg2 43.70(14) 27_445 2_545 ? 
O3 Al1 Mg2 136.63(14) 35_445 2_545 ? 
O3 Al1 Mg2 43.70(14) 34_545 2_545 ? 
O3 Al1 Mg2 136.63(14) 25 2_545 ? 
O3 Al1 Mg2 89.78(13) 26_455 2_545 ? 
O3 Al1 Mg2 89.77(13) 36 2_545 ? 
Mg2 Al1 Mg2 120.0 3_665 2_545 ? 
Mg2 Al1 Mg2 120.0 1_455 2_545 ? 
O2 Mg2 O2 101.3(3) 4 . ? 
O2 Mg2 O1 102.9(2) 4 26 ? 
O2 Mg2 O1 84.9(2) . 26 ? 
O2 Mg2 O1 84.9(2) 4 35_545 ? 
O2 Mg2 O1 102.9(2) . 35_545 ? 
O1 Mg2 O1 167.9(3) 26 35_545 ? 
O2 Mg2 O3 91.5(2) 4 26 ? 
O2 Mg2 O3 166.1(2) . 26 ? 
O1 Mg2 O3 86.9(2) 26 26 ? 
O1 Mg2 O3 83.60(19) 35_545 26 ? 
O2 Mg2 O3 166.1(2) 4 35_545 ? 
O2 Mg2 O3 91.5(2) . 35_545 ? 
O1 Mg2 O3 83.60(19) 26 35_545 ? 
O1 Mg2 O3 86.9(2) 35_545 35_545 ? 
O3 Mg2 O3 76.4(3) 26 35_545 ? 
O2 Mg2 Fe1 129.37(16) 4 1_655 ? 
O2 Mg2 Fe1 129.37(16) . 1_655 ? 
O1 Mg2 Fe1 83.94(14) 26 1_655 ? 
O1 Mg2 Fe1 83.94(14) 35_545 1_655 ? 
O3 Mg2 Fe1 38.21(13) 26 1_655 ? 
O3 Mg2 Fe1 38.21(13) 35_545 1_655 ? 
O2 Mg2 Al1 129.37(16) 4 1_655 ? 
O2 Mg2 Al1 129.37(16) . 1_655 ? 
O1 Mg2 Al1 83.94(14) 26 1_655 ? 
O1 Mg2 Al1 83.94(14) 35_545 1_655 ? 
O3 Mg2 Al1 38.21(13) 26 1_655 ? 
O3 Mg2 Al1 38.21(13) 35_545 1_655 ? 
Fe1 Mg2 Al1 0.0 1_655 1_655 ? 
O2 Mg2 As 99.72(15) 4 6 ? 
O2 Mg2 As 117.78(14) . 6 ? 
O1 Mg2 As 143.90(15) 26 6 ? 
O1 Mg2 As 24.00(13) 35_545 6 ? 
O3 Mg2 As 64.61(13) 26 6 ? 
O3 Mg2 As 69.04(14) 35_545 6 ? 
Fe1 Mg2 As 59.97(3) 1_655 6 ? 
Al1 Mg2 As 59.97(3) 1_655 6 ? 
O2 Mg2 As 117.78(14) 4 3 ? 
O2 Mg2 As 99.72(15) . 3 ? 
O1 Mg2 As 24.00(13) 26 3 ? 
O1 Mg2 As 143.89(15) 35_545 3 ? 
O3 Mg2 As 69.04(14) 26 3 ? 
O3 Mg2 As 64.61(13) 35_545 3 ? 
Fe1 Mg2 As 59.97(3) 1_655 3 ? 
Al1 Mg2 As 59.97(3) 1_655 3 ? 
As Mg2 As 119.94(6) 6 3 ? 
O2 Mg2 Na2 46.14(16) 4 4 ? 
O2 Mg2 Na2 134.34(17) . 4 ? 
O1 Mg2 Na2 127.21(17) 26 4 ? 
O1 Mg2 Na2 52.72(17) 35_545 4 ? 
O3 Mg2 Na2 59.23(15) 26 4 ? 
O3 Mg2 Na2 120.26(15) 35_545 4 ? 
Fe1 Mg2 Na2 89.72(6) 1_655 4 ? 
Al1 Mg2 Na2 89.72(6) 1_655 4 ? 
As Mg2 Na2 57.11(5) 6 4 ? 
As Mg2 Na2 122.56(6) 3 4 ? 
O2 Mg2 Na2 134.34(17) 4 . ? 
O2 Mg2 Na2 46.14(16) . . ? 
O1 Mg2 Na2 52.72(17) 26 . ? 
O1 Mg2 Na2 127.21(17) 35_545 . ? 
O3 Mg2 Na2 120.26(15) 26 . ? 
O3 Mg2 Na2 59.24(15) 35_545 . ? 
Fe1 Mg2 Na2 89.72(6) 1_655 . ? 
Al1 Mg2 Na2 89.72(6) 1_655 . ? 
As Mg2 Na2 122.56(6) 6 . ? 
As Mg2 Na2 57.11(5) 3 . ? 
Na2 Mg2 Na2 179.45(12) 4 . ? 
O4 As O2 113.9(3) 3_565 27_455 ? 
O4 As O1 111.4(3) 3_565 27_455 ? 
O2 As O1 105.1(2) 27_455 27_455 ? 
O4 As O3 104.6(2) 3_565 36_565 ? 
O2 As O3 108.8(2) 27_455 36_565 ? 
O1 As O3 113.1(2) 27_455 36_565 ? 
O4 As Na2 130.99(19) 3_565 36_565 ? 
O2 As Na2 52.68(18) 27_455 36_565 ? 
O1 As Na2 52.50(18) 27_455 36_565 ? 
O3 As Na2 124.37(18) 36_565 36_565 ? 
O4 As Na2 55.1(2) 3_565 3_675 ? 
O2 As Na2 87.25(18) 27_455 3_675 ? 
O1 As Na2 165.3(2) 27_455 3_675 ? 
O3 As Na2 68.93(17) 36_565 3_675 ? 
Na2 As Na2 139.54(7) 36_565 3_675 ? 
O4 As Mg2 115.6(2) 3_565 2 ? 
O2 As Mg2 122.68(18) 27_455 2 ? 
O1 As Mg2 29.03(17) 27_455 2 ? 
O3 As Mg2 84.76(16) 36_565 2 ? 
Na2 As Mg2 73.32(7) 36_565 2 ? 
Na2 As Mg2 145.92(6) 3_675 2 ? 
O4 As Na2 52.3(2) 3_565 2 ? 
O2 As Na2 135.7(2) 27_455 2 ? 
O1 As Na2 60.2(2) 27_455 2 ? 
O3 As Na2 115.38(17) 36_565 2 ? 
Na2 As Na2 101.34(3) 36_565 2 ? 
Na2 As Na2 105.36(11) 3_675 2 ? 
Mg2 As Na2 66.06(6) 2 2 ? 
As O1 Al2 127.0(3) 26_445 27_445 ? 
As O1 Fe2 127.0(3) 26_445 27_445 ? 
Al2 O1 Fe2 0.000(10) 27_445 27_445 ? 
As O1 Mg2 127.0(3) 26_445 27_445 ? 
Al2 O1 Mg2 0.000(10) 27_445 27_445 ? 
Fe2 O1 Mg2 0.000(10) 27_445 27_445 ? 
As O1 Na2 96.0(2) 26_445 17_654 ? 
Al2 O1 Na2 116.3(3) 27_445 17_654 ? 
Fe2 O1 Na2 116.3(3) 27_445 17_654 ? 
Mg2 O1 Na2 116.3(3) 27_445 17_654 ? 
As O1 Na2 89.3(2) 26_445 27_445 ? 
Al2 O1 Na2 93.55(19) 27_445 27_445 ? 
Fe2 O1 Na2 93.55(19) 27_445 27_445 ? 
Mg2 O1 Na2 93.55(19) 27_445 27_445 ? 
Na2 O1 Na2 136.3(2) 17_654 27_445 ? 
As O1 Na2 131.9(3) 26_445 36 ? 
Al2 O1 Na2 95.31(19) 27_445 36 ? 
Fe2 O1 Na2 95.31(19) 27_445 36 ? 
Mg2 O1 Na2 95.31(19) 27_445 36 ? 
Na2 O1 Na2 81.67(19) 17_654 36 ? 
Na2 O1 Na2 63.43(17) 27_445 36 ? 
As O2 Mg2 130.6(3) 26_445 . ? 
As O2 Na2 95.9(2) 26_445 17_654 ? 
Mg2 O2 Na2 108.0(2) . 17_654 ? 
As O2 Na2 127.4(3) 26_445 . ? 
Mg2 O2 Na2 101.4(2) . . ? 
Na2 O2 Na2 71.35(18) 17_654 . ? 
As O3 Al1 123.0(2) 30_655 25 ? 
As O3 Fe1 123.0(2) 30_655 25 ? 
Al1 O3 Fe1 0.0 25 25 ? 
As O3 Mg2 131.7(3) 30_655 27_445 ? 
Al1 O3 Mg2 98.1(2) 25 27_445 ? 
Fe1 O3 Mg2 98.1(2) 25 27_445 ? 
As O3 Fe2 131.7(3) 30_655 27_445 ? 
Al1 O3 Fe2 98.1(2) 25 27_445 ? 
Fe1 O3 Fe2 98.1(2) 25 27_445 ? 
Mg2 O3 Fe2 0.00(17) 27_445 27_445 ? 
As O3 Al2 131.7(3) 30_655 27_445 ? 
Al1 O3 Al2 98.1(2) 25 27_445 ? 
Fe1 O3 Al2 98.1(2) 25 27_445 ? 
Mg2 O3 Al2 0.00(17) 27_445 27_445 ? 
Fe2 O3 Al2 0.00(17) 27_445 27_445 ? 
As O4 Ca1 137.8(3) 2_665 . ? 
As O4 Na2 134.9(3) 2_665 20_565 ? 
Ca1 O4 Na2 87.2(2) . 20_565 ? 
As O4 Na2 98.3(3) 2_665 3_665 ? 
Ca1 O4 Na2 79.53(17) . 3_665 ? 
Na2 O4 Na2 92.5(2) 20_565 3_665 ? 
As O4 Na2 94.9(2) 2_665 1_455 ? 
Ca1 O4 Na2 78.34(18) . 1_455 ? 
Na2 O4 Na2 91.1(2) 20_565 1_455 ? 
Na2 O4 Na2 157.4(2) 3_665 1_455 ? 
 
_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              31.72 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    1.309 
_refine_diff_density_min   -1.394 
_refine_diff_density_rms    0.291 
