 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al1.75 Fe0.25 K Mg2 Na O24 S6' 
_chemical_formula_weight          748.15

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Al'  'Al'   0.0645   0.0514
 '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'
 'Mg'  'Mg'   0.0486   0.0363
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 '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'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            148
_space_group_name_H-M_alt         'R -3 :H'
_space_group_name_Hall            '-R 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, 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'
 '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, -z'
 'y, -x+y, -z'
 'x-y, x, -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'
 '-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'
 
_cell_length_a                    8.1124(11)
_cell_length_b                    8.1124(11)
_cell_length_c                    22.704(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      1294.0(5)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     845
_cell_measurement_theta_min       2.691
_cell_measurement_theta_max       30.999
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.880          
_exptl_crystal_F_000              1114
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     1.560
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker Apex 2 Duo'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             2480
_diffrn_reflns_av_unetI/netI      0.0819
_diffrn_reflns_av_R_equivalents   0.0848
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.691
_diffrn_reflns_theta_max          30.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.981
_diffrn_measured_fraction_theta_full  0.970
_diffrn_reflns_Laue_measured_fraction_max    0.981
_diffrn_reflns_Laue_measured_fraction_full   0.970
_diffrn_reflns_point_group_measured_fraction_max   0.981
_diffrn_reflns_point_group_measured_fraction_full  0.970
_reflns_number_total              909
_reflns_number_gt                 765
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1292P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          909
_refine_ls_number_parameters      59
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0792
_refine_ls_R_factor_gt            0.0722
_refine_ls_wR_factor_ref          0.2231
_refine_ls_wR_factor_gt           0.2197
_refine_ls_goodness_of_fit_ref    1.220
_refine_ls_restrained_S_all       1.220
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K K 0.333333 0.666667 0.166667 0.0328(10) Uani 1 6 d S T P . .
Na Na 0.000000 0.000000 0.000000 0.0192(14) Uani 1 6 d S T P . .
Fe Fe 0.666667 0.333333 -0.01135(11) 0.0077(9) Uani 0.120(18) 3 d S T P . .
Al Al 0.666667 0.333333 -0.01135(11) 0.0077(9) Uani 0.880(18) 3 d S T P . .
Mg Mg 0.666667 0.333333 0.18547(13) 0.0094(10) Uani 1.07(2) 3 d S T P . .
S1 S 0.3743(2) 0.3382(2) 0.08027(6) 0.0099(4) Uani 1 1 d . . . . .
O1 O 0.4717(8) 0.3623(8) 0.1360(2) 0.0203(11) Uani 1 1 d . . . . .
O2 O 0.4468(7) 0.2586(7) 0.0347(2) 0.0172(10) Uani 1 1 d . . . . .
O3 O 0.1701(7) 0.2062(7) 0.0860(2) 0.0160(10) Uani 1 1 d . . . . .
O4 O 0.4090(7) 0.5293(7) 0.06206(19) 0.0151(10) 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
K O4 2.818(5) 15 ?
K O4 2.818(5) 14_455 ?
K O4 2.818(5) 13_565 ?
K O4 2.818(5) . ?
K O4 2.818(5) 3_565 ?
K O4 2.818(5) 2_665 ?
K O1 3.258(5) 13_565 ?
K O1 3.258(5) . ?
K O1 3.258(5) 14_455 ?
K O1 3.258(5) 15 ?
K O1 3.258(5) 3_565 ?
K O1 3.258(5) 2_665 ?
K S1 3.4559(16) . ?
K S1 3.4559(16) 3_565 ?
K S1 3.4559(16) 2_665 ?
K S1 3.4559(16) 15 ?
Na O3 2.492(5) . ?
Na O3 2.492(5) 10 ?
Na O3 2.492(5) 12 ?
Na O3 2.492(5) 3 ?
Na O3 2.492(5) 11 ?
Na O3 2.492(5) 2 ?
Na O2 3.249(5) . ?
Na O2 3.249(5) 10 ?
Na O2 3.249(5) 12 ?
Na O2 3.249(5) 3 ?
Na O2 3.249(5) 11 ?
Na O2 3.249(5) 2 ?
Na Mg 3.357(3) 13 ?
Na Mg 3.357(3) 7_444 ?
Na S1 3.4260(16) 10 ?
Na S1 3.4260(16) 12 ?
Fe O2 1.887(5) 2_655 ?
Fe O2 1.887(5) 3_665 ?
Fe O2 1.887(5) . ?
Fe O4 1.905(5) 11 ?
Fe O4 1.905(5) 12_655 ?
Fe O4 1.905(5) 10_665 ?
Mg O1 2.047(5) . ?
Mg O1 2.047(5) 2_655 ?
Mg O1 2.047(5) 3_665 ?
Mg O3 2.089(5) 14 ?
Mg O3 2.089(5) 13 ?
Mg O3 2.089(5) 15 ?
S1 O1 1.452(5) . ?
S1 O3 1.461(5) . ?
S1 O2 1.487(5) . ?
S1 O4 1.489(5) . ?
 
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 K O4 55.59(16) 15 14_455 ?
O4 K O4 55.59(16) 15 13_565 ?
O4 K O4 55.59(16) 14_455 13_565 ?
O4 K O4 124.42(16) 15 . ?
O4 K O4 124.41(16) 14_455 . ?
O4 K O4 180.0 13_565 . ?
O4 K O4 180.0 15 3_565 ?
O4 K O4 124.41(16) 14_455 3_565 ?
O4 K O4 124.41(16) 13_565 3_565 ?
O4 K O4 55.59(16) . 3_565 ?
O4 K O4 124.41(16) 15 2_665 ?
O4 K O4 180.0 14_455 2_665 ?
O4 K O4 124.41(16) 13_565 2_665 ?
O4 K O4 55.58(15) . 2_665 ?
O4 K O4 55.58(16) 3_565 2_665 ?
O4 K O1 93.48(13) 15 13_565 ?
O4 K O1 95.98(13) 14_455 13_565 ?
O4 K O1 45.12(12) 13_565 13_565 ?
O4 K O1 134.88(12) . 13_565 ?
O4 K O1 86.52(13) 3_565 13_565 ?
O4 K O1 84.02(13) 2_665 13_565 ?
O4 K O1 86.52(13) 15 . ?
O4 K O1 84.02(13) 14_455 . ?
O4 K O1 134.88(12) 13_565 . ?
O4 K O1 45.12(12) . . ?
O4 K O1 93.48(13) 3_565 . ?
O4 K O1 95.98(13) 2_665 . ?
O1 K O1 180.0 13_565 . ?
O4 K O1 95.98(13) 15 14_455 ?
O4 K O1 45.12(13) 14_455 14_455 ?
O4 K O1 93.48(13) 13_565 14_455 ?
O4 K O1 86.52(13) . 14_455 ?
O4 K O1 84.02(13) 3_565 14_455 ?
O4 K O1 134.88(13) 2_665 14_455 ?
O1 K O1 115.56(6) 13_565 14_455 ?
O1 K O1 64.44(6) . 14_455 ?
O4 K O1 45.12(13) 15 15 ?
O4 K O1 93.48(13) 14_455 15 ?
O4 K O1 95.98(13) 13_565 15 ?
O4 K O1 84.02(13) . 15 ?
O4 K O1 134.88(13) 3_565 15 ?
O4 K O1 86.52(13) 2_665 15 ?
O1 K O1 115.56(6) 13_565 15 ?
O1 K O1 64.44(6) . 15 ?
O1 K O1 115.56(6) 14_455 15 ?
O4 K O1 134.88(13) 15 3_565 ?
O4 K O1 86.51(13) 14_455 3_565 ?
O4 K O1 84.02(13) 13_565 3_565 ?
O4 K O1 95.98(13) . 3_565 ?
O4 K O1 45.13(13) 3_565 3_565 ?
O4 K O1 93.48(13) 2_665 3_565 ?
O1 K O1 64.44(6) 13_565 3_565 ?
O1 K O1 115.56(6) . 3_565 ?
O1 K O1 64.44(6) 14_455 3_565 ?
O1 K O1 180.0 15 3_565 ?
O4 K O1 84.02(13) 15 2_665 ?
O4 K O1 134.88(13) 14_455 2_665 ?
O4 K O1 86.52(13) 13_565 2_665 ?
O4 K O1 93.48(13) . 2_665 ?
O4 K O1 95.98(13) 3_565 2_665 ?
O4 K O1 45.13(13) 2_665 2_665 ?
O1 K O1 64.44(6) 13_565 2_665 ?
O1 K O1 115.56(6) . 2_665 ?
O1 K O1 180.0 14_455 2_665 ?
O1 K O1 64.44(6) 15 2_665 ?
O1 K O1 115.56(6) 3_565 2_665 ?
O4 K S1 111.19(10) 15 . ?
O4 K S1 99.58(10) 14_455 . ?
O4 K S1 155.10(10) 13_565 . ?
O4 K S1 24.90(10) . . ?
O4 K S1 68.81(10) 3_565 . ?
O4 K S1 80.42(10) 2_665 . ?
O1 K S1 155.25(9) 13_565 . ?
O1 K S1 24.76(9) . . ?
O1 K S1 65.38(9) 14_455 . ?
O1 K S1 82.69(10) 15 . ?
O1 K S1 97.32(10) 3_565 . ?
O1 K S1 114.62(10) 2_665 . ?
O4 K S1 155.10(10) 15 3_565 ?
O4 K S1 111.19(10) 14_455 3_565 ?
O4 K S1 99.58(10) 13_565 3_565 ?
O4 K S1 80.42(10) . 3_565 ?
O4 K S1 24.90(10) 3_565 3_565 ?
O4 K S1 68.81(10) 2_665 3_565 ?
O1 K S1 65.38(10) 13_565 3_565 ?
O1 K S1 114.62(10) . 3_565 ?
O1 K S1 82.69(10) 14_455 3_565 ?
O1 K S1 155.25(9) 15 3_565 ?
O1 K S1 24.75(9) 3_565 3_565 ?
O1 K S1 97.32(10) 2_665 3_565 ?
S1 K S1 90.96(4) . 3_565 ?
O4 K S1 99.58(10) 15 2_665 ?
O4 K S1 155.10(10) 14_455 2_665 ?
O4 K S1 111.19(10) 13_565 2_665 ?
O4 K S1 68.81(10) . 2_665 ?
O4 K S1 80.42(10) 3_565 2_665 ?
O4 K S1 24.90(10) 2_665 2_665 ?
O1 K S1 82.69(10) 13_565 2_665 ?
O1 K S1 97.32(10) . 2_665 ?
O1 K S1 155.25(9) 14_455 2_665 ?
O1 K S1 65.38(9) 15 2_665 ?
O1 K S1 114.62(9) 3_565 2_665 ?
O1 K S1 24.75(9) 2_665 2_665 ?
S1 K S1 90.96(3) . 2_665 ?
S1 K S1 90.96(4) 3_565 2_665 ?
O4 K S1 24.90(10) 15 15 ?
O4 K S1 68.81(10) 14_455 15 ?
O4 K S1 80.42(10) 13_565 15 ?
O4 K S1 99.58(10) . 15 ?
O4 K S1 155.10(10) 3_565 15 ?
O4 K S1 111.19(10) 2_665 15 ?
O1 K S1 114.62(10) 13_565 15 ?
O1 K S1 65.38(10) . 15 ?
O1 K S1 97.31(10) 14_455 15 ?
O1 K S1 24.75(9) 15 15 ?
O1 K S1 155.24(9) 3_565 15 ?
O1 K S1 82.68(10) 2_665 15 ?
S1 K S1 89.04(4) . 15 ?
S1 K S1 180.0 3_565 15 ?
S1 K S1 89.04(4) 2_665 15 ?
O3 Na O3 180.0 . 10 ?
O3 Na O3 114.95(17) . 12 ?
O3 Na O3 65.05(17) 10 12 ?
O3 Na O3 65.05(17) . 3 ?
O3 Na O3 114.95(17) 10 3 ?
O3 Na O3 180.0(2) 12 3 ?
O3 Na O3 114.95(17) . 11 ?
O3 Na O3 65.05(17) 10 11 ?
O3 Na O3 65.05(17) 12 11 ?
O3 Na O3 114.95(17) 3 11 ?
O3 Na O3 65.05(17) . 2 ?
O3 Na O3 114.95(17) 10 2 ?
O3 Na O3 114.95(17) 12 2 ?
O3 Na O3 65.05(17) 3 2 ?
O3 Na O3 180.0(4) 11 2 ?
O3 Na O2 46.51(13) . . ?
O3 Na O2 133.49(13) 10 . ?
O3 Na O2 103.57(14) 12 . ?
O3 Na O2 76.43(14) 3 . ?
O3 Na O2 69.38(13) 11 . ?
O3 Na O2 110.62(13) 2 . ?
O3 Na O2 133.49(13) . 10 ?
O3 Na O2 46.52(13) 10 10 ?
O3 Na O2 76.43(14) 12 10 ?
O3 Na O2 103.57(14) 3 10 ?
O3 Na O2 110.62(13) 11 10 ?
O3 Na O2 69.38(13) 2 10 ?
O2 Na O2 180.0 . 10 ?
O3 Na O2 69.38(13) . 12 ?
O3 Na O2 110.62(13) 10 12 ?
O3 Na O2 46.52(13) 12 12 ?
O3 Na O2 133.48(13) 3 12 ?
O3 Na O2 76.43(14) 11 12 ?
O3 Na O2 103.57(14) 2 12 ?
O2 Na O2 65.69(6) . 12 ?
O2 Na O2 114.31(6) 10 12 ?
O3 Na O2 110.62(13) . 3 ?
O3 Na O2 69.38(13) 10 3 ?
O3 Na O2 133.48(13) 12 3 ?
O3 Na O2 46.52(13) 3 3 ?
O3 Na O2 103.57(14) 11 3 ?
O3 Na O2 76.43(14) 2 3 ?
O2 Na O2 114.31(6) . 3 ?
O2 Na O2 65.69(6) 10 3 ?
O2 Na O2 180.00(19) 12 3 ?
O3 Na O2 103.57(14) . 11 ?
O3 Na O2 76.43(14) 10 11 ?
O3 Na O2 110.62(13) 12 11 ?
O3 Na O2 69.38(13) 3 11 ?
O3 Na O2 46.52(13) 11 11 ?
O3 Na O2 133.48(13) 2 11 ?
O2 Na O2 65.69(6) . 11 ?
O2 Na O2 114.31(6) 10 11 ?
O2 Na O2 114.31(6) 12 11 ?
O2 Na O2 65.69(6) 3 11 ?
O3 Na O2 76.43(14) . 2 ?
O3 Na O2 103.57(14) 10 2 ?
O3 Na O2 69.38(13) 12 2 ?
O3 Na O2 110.62(13) 3 2 ?
O3 Na O2 133.48(13) 11 2 ?
O3 Na O2 46.52(13) 2 2 ?
O2 Na O2 114.31(6) . 2 ?
O2 Na O2 65.69(6) 10 2 ?
O2 Na O2 65.69(6) 12 2 ?
O2 Na O2 114.31(6) 3 2 ?
O2 Na O2 180.0(2) 11 2 ?
O3 Na Mg 38.38(11) . 13 ?
O3 Na Mg 141.62(11) 10 13 ?
O3 Na Mg 141.62(11) 12 13 ?
O3 Na Mg 38.38(11) 3 13 ?
O3 Na Mg 141.62(11) 11 13 ?
O3 Na Mg 38.38(11) 2 13 ?
O2 Na Mg 75.96(8) . 13 ?
O2 Na Mg 104.04(8) 10 13 ?
O2 Na Mg 104.04(8) 12 13 ?
O2 Na Mg 75.96(8) 3 13 ?
O2 Na Mg 104.04(8) 11 13 ?
O2 Na Mg 75.96(8) 2 13 ?
O3 Na Mg 141.62(11) . 7_444 ?
O3 Na Mg 38.38(11) 10 7_444 ?
O3 Na Mg 38.38(11) 12 7_444 ?
O3 Na Mg 141.62(11) 3 7_444 ?
O3 Na Mg 38.38(11) 11 7_444 ?
O3 Na Mg 141.62(11) 2 7_444 ?
O2 Na Mg 104.04(8) . 7_444 ?
O2 Na Mg 75.96(8) 10 7_444 ?
O2 Na Mg 75.96(8) 12 7_444 ?
O2 Na Mg 104.04(8) 3 7_444 ?
O2 Na Mg 75.96(8) 11 7_444 ?
O2 Na Mg 104.04(8) 2 7_444 ?
Mg Na Mg 180.0 13 7_444 ?
O3 Na S1 157.84(11) . 10 ?
O3 Na S1 22.16(11) 10 10 ?
O3 Na S1 73.98(11) 12 10 ?
O3 Na S1 106.02(11) 3 10 ?
O3 Na S1 87.20(12) 11 10 ?
O3 Na S1 92.80(12) 2 10 ?
O2 Na S1 154.43(8) . 10 ?
O2 Na S1 25.57(8) 10 10 ?
O2 Na S1 119.89(9) 12 10 ?
O2 Na S1 60.11(9) 3 10 ?
O2 Na S1 90.95(9) 11 10 ?
O2 Na S1 89.05(9) 2 10 ?
Mg Na S1 122.14(3) 13 10 ?
Mg Na S1 57.86(3) 7_444 10 ?
O3 Na S1 92.80(12) . 12 ?
O3 Na S1 87.20(12) 10 12 ?
O3 Na S1 22.16(11) 12 12 ?
O3 Na S1 157.84(11) 3 12 ?
O3 Na S1 73.98(11) 11 12 ?
O3 Na S1 106.02(11) 2 12 ?
O2 Na S1 89.05(9) . 12 ?
O2 Na S1 90.95(9) 10 12 ?
O2 Na S1 25.57(8) 12 12 ?
O2 Na S1 154.43(8) 3 12 ?
O2 Na S1 119.89(9) 11 12 ?
O2 Na S1 60.11(9) 2 12 ?
Mg Na S1 122.14(3) 13 12 ?
Mg Na S1 57.86(3) 7_444 12 ?
S1 Na S1 94.33(3) 10 12 ?
O2 Fe O2 92.3(2) 2_655 3_665 ?
O2 Fe O2 92.3(2) 2_655 . ?
O2 Fe O2 92.3(2) 3_665 . ?
O2 Fe O4 89.6(2) 2_655 11 ?
O2 Fe O4 176.4(2) 3_665 11 ?
O2 Fe O4 90.8(2) . 11 ?
O2 Fe O4 90.8(2) 2_655 12_655 ?
O2 Fe O4 89.6(2) 3_665 12_655 ?
O2 Fe O4 176.4(2) . 12_655 ?
O4 Fe O4 87.2(2) 11 12_655 ?
O2 Fe O4 176.4(2) 2_655 10_665 ?
O2 Fe O4 90.8(2) 3_665 10_665 ?
O2 Fe O4 89.6(2) . 10_665 ?
O4 Fe O4 87.2(2) 11 10_665 ?
O4 Fe O4 87.2(2) 12_655 10_665 ?
O2 Fe K 123.65(17) 2_655 7_544 ?
O2 Fe K 123.65(17) 3_665 7_544 ?
O2 Fe K 123.65(17) . 7_544 ?
O4 Fe K 52.81(15) 11 7_544 ?
O4 Fe K 52.81(15) 12_655 7_544 ?
O4 Fe K 52.81(15) 10_665 7_544 ?
O2 Fe Na 32.03(15) 2_655 1_655 ?
O2 Fe Na 104.32(15) 3_665 1_655 ?
O2 Fe Na 120.61(16) . 1_655 ?
O4 Fe Na 75.78(15) 11 1_655 ?
O4 Fe Na 61.80(14) 12_655 1_655 ?
O4 Fe Na 144.86(16) 10_665 1_655 ?
K Fe Na 93.15(3) 7_544 1_655 ?
O2 Fe Na 120.61(16) 2_655 1_665 ?
O2 Fe Na 32.03(15) 3_665 1_665 ?
O2 Fe Na 104.32(15) . 1_665 ?
O4 Fe Na 144.86(16) 11 1_665 ?
O4 Fe Na 75.78(15) 12_655 1_665 ?
O4 Fe Na 61.80(14) 10_665 1_665 ?
K Fe Na 93.15(3) 7_544 1_665 ?
Na Fe Na 119.701(6) 1_655 1_665 ?
O2 Fe Na 104.32(15) 2_655 . ?
O2 Fe Na 120.61(16) 3_665 . ?
O2 Fe Na 32.03(15) . . ?
O4 Fe Na 61.80(14) 11 . ?
O4 Fe Na 144.86(16) 12_655 . ?
O4 Fe Na 75.78(15) 10_665 . ?
K Fe Na 93.15(3) 7_544 . ?
Na Fe Na 119.701(6) 1_655 . ?
Na Fe Na 119.701(6) 1_665 . ?
O1 Mg O1 92.8(2) . 2_655 ?
O1 Mg O1 92.8(2) . 3_665 ?
O1 Mg O1 92.8(2) 2_655 3_665 ?
O1 Mg O3 164.4(2) . 14 ?
O1 Mg O3 102.8(2) 2_655 14 ?
O1 Mg O3 85.50(19) 3_665 14 ?
O1 Mg O3 102.8(2) . 13 ?
O1 Mg O3 85.50(19) 2_655 13 ?
O1 Mg O3 164.4(2) 3_665 13 ?
O3 Mg O3 79.8(2) 14 13 ?
O1 Mg O3 85.50(19) . 15 ?
O1 Mg O3 164.4(2) 2_655 15 ?
O1 Mg O3 102.8(2) 3_665 15 ?
O3 Mg O3 79.8(2) 14 15 ?
O3 Mg O3 79.8(2) 13 15 ?
O1 Mg Na 123.29(16) . 4 ?
O1 Mg Na 123.29(16) 2_655 4 ?
O1 Mg Na 123.29(16) 3_665 4 ?
O3 Mg Na 47.78(15) 14 4 ?
O3 Mg Na 47.78(15) 13 4 ?
O3 Mg Na 47.78(15) 15 4 ?
O1 Mg K 35.40(15) . . ?
O1 Mg K 128.06(18) 2_655 . ?
O1 Mg K 92.82(16) 3_665 . ?
O3 Mg K 129.10(15) 14 . ?
O3 Mg K 100.48(13) 13 . ?
O3 Mg K 50.98(14) 15 . ?
Na Mg K 95.21(4) 4 . ?
O1 Mg K 92.82(16) . 1_545 ?
O1 Mg K 35.40(15) 2_655 1_545 ?
O1 Mg K 128.06(18) 3_665 1_545 ?
O3 Mg K 100.48(13) 14 1_545 ?
O3 Mg K 50.99(14) 13 1_545 ?
O3 Mg K 129.10(15) 15 1_545 ?
Na Mg K 95.21(4) 4 1_545 ?
K Mg K 119.186(12) . 1_545 ?
O1 Mg K 128.06(18) . 1_655 ?
O1 Mg K 92.82(16) 2_655 1_655 ?
O1 Mg K 35.40(15) 3_665 1_655 ?
O3 Mg K 50.99(14) 14 1_655 ?
O3 Mg K 129.10(15) 13 1_655 ?
O3 Mg K 100.48(14) 15 1_655 ?
Na Mg K 95.21(4) 4 1_655 ?
K Mg K 119.186(12) . 1_655 ?
K Mg K 119.185(12) 1_545 1_655 ?
O1 S1 O3 111.2(3) . . ?
O1 S1 O2 110.9(3) . . ?
O3 S1 O2 107.1(3) . . ?
O1 S1 O4 107.1(3) . . ?
O3 S1 O4 110.1(3) . . ?
O2 S1 O4 110.4(3) . . ?
O1 S1 Na 140.9(2) . . ?
O3 S1 Na 40.05(19) . . ?
O2 S1 Na 70.5(2) . . ?
O4 S1 Na 108.47(19) . . ?
O1 S1 K 70.0(2) . . ?
O3 S1 K 90.2(2) . . ?
O2 S1 K 160.2(2) . . ?
O4 S1 K 52.84(18) . . ?
Na S1 K 122.08(4) . . ?
S1 O1 Mg 149.6(3) . . ?
S1 O1 K 85.3(2) . . ?
Mg O1 K 123.3(2) . . ?
S1 O2 Fe 139.6(3) . . ?
S1 O2 Na 83.9(2) . . ?
Fe O2 Na 130.0(2) . . ?
S1 O3 Mg 134.4(3) . 13 ?
S1 O3 Na 117.8(3) . . ?
Mg O3 Na 93.84(19) 13 . ?
S1 O3 K 66.91(19) . . ?
Mg O3 K 103.42(17) 13 . ?
Na O3 K 148.32(18) . . ?
S1 O4 Fe 145.9(3) . 10_665 ?
S1 O4 K 102.3(2) . . ?
Fe O4 K 94.61(19) 10_665 . ?
S1 O4 Na 51.61(16) . . ?
Fe O4 Na 94.32(16) 10_665 . ?
K O4 Na 118.43(14) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O3 S1 O1 Mg 116.7(7) . . . . ?
O2 S1 O1 Mg -2.3(8) . . . . ?
O4 S1 O1 Mg -122.9(7) . . . . ?
Na S1 O1 Mg 82.2(8) . . . . ?
K S1 O1 Mg -161.2(8) . . . . ?
O3 S1 O1 K -82.1(3) . . . . ?
O2 S1 O1 K 158.8(2) . . . . ?
O4 S1 O1 K 38.3(3) . . . . ?
Na S1 O1 K -116.6(3) . . . . ?
O1 S1 O2 Fe -71.1(6) . . . . ?
O3 S1 O2 Fe 167.4(5) . . . . ?
O4 S1 O2 Fe 47.5(6) . . . . ?
Na S1 O2 Fe 150.7(5) . . . . ?
K S1 O2 Fe 17.8(10) . . . . ?
O1 S1 O2 Na 138.2(3) . . . . ?
O3 S1 O2 Na 16.7(2) . . . . ?
O4 S1 O2 Na -103.1(2) . . . . ?
K S1 O2 Na -132.9(6) . . . . ?
O2 Fe O2 S1 105.7(3) 2_655 . . . ?
O2 Fe O2 S1 13.4(6) 3_665 . . . ?
O4 Fe O2 S1 -164.6(5) 11 . . . ?
O4 Fe O2 S1 -77.4(5) 10_665 . . . ?
K Fe O2 S1 -120.5(4) 7_544 . . . ?
Na Fe O2 S1 121.5(4) 1_655 . . . ?
Na Fe O2 S1 -16.7(5) 1_665 . . . ?
Na Fe O2 S1 -140.5(7) . . . . ?
O2 Fe O2 Na -113.8(4) 2_655 . . . ?
O2 Fe O2 Na 153.8(3) 3_665 . . . ?
O4 Fe O2 Na -24.1(3) 11 . . . ?
O4 Fe O2 Na 63.1(3) 10_665 . . . ?
K Fe O2 Na 20.0(3) 7_544 . . . ?
Na Fe O2 Na -98.0(3) 1_655 . . . ?
Na Fe O2 Na 123.8(2) 1_665 . . . ?
O1 S1 O3 Mg -17.8(5) . . . 13 ?
O2 S1 O3 Mg 103.6(4) . . . 13 ?
O4 S1 O3 Mg -136.4(4) . . . 13 ?
Na S1 O3 Mg 128.5(6) . . . 13 ?
K S1 O3 Mg -86.3(4) . . . 13 ?
O1 S1 O3 Na -146.3(3) . . . . ?
O2 S1 O3 Na -24.9(4) . . . . ?
O4 S1 O3 Na 95.1(3) . . . . ?
K S1 O3 Na 145.2(2) . . . . ?
O1 S1 O3 K 68.5(2) . . . . ?
O2 S1 O3 K -170.1(2) . . . . ?
O4 S1 O3 K -50.1(2) . . . . ?
Na S1 O3 K -145.2(2) . . . . ?
O1 S1 O4 Fe -164.8(5) . . . 10_665 ?
O3 S1 O4 Fe -43.7(6) . . . 10_665 ?
O2 S1 O4 Fe 74.3(6) . . . 10_665 ?
Na S1 O4 Fe -1.2(6) . . . 10_665 ?
K S1 O4 Fe -117.9(6) . . . 10_665 ?
O1 S1 O4 K -46.9(3) . . . . ?
O3 S1 O4 K 74.2(3) . . . . ?
O2 S1 O4 K -167.8(2) . . . . ?
Na S1 O4 K 116.71(13) . . . . ?
O1 S1 O4 Na -163.6(3) . . . . ?
O3 S1 O4 Na -42.5(2) . . . . ?
O2 S1 O4 Na 75.5(2) . . . . ?
K S1 O4 Na -116.71(13) . . . . ?
 
_refine_diff_density_max    2.959
_refine_diff_density_min   -0.815
_refine_diff_density_rms    0.313



