data_Zr_braunite _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_mineral Gatedalite _chemical_formula_sum 'Al0.01 Ca0.02 Ce0.01 Fe0.59 Mg0.48 Mn5.41 O12 Si0.99 Zn0.01 Zr0.49' _chemical_formula_weight 609.47 _chemical_compound_source 'Långban deposit, Filipstad, Värmland, Sweden' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0080 0.0060 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zr' 'Zr' -2.9673 0.5597 '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' 'Fe' 'Fe' 0.3463 0.8444 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ce' 'Ce' -0.2486 2.6331 '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' _space_group_crystal_system tetragonal _space_group_IT_number 142 _space_group_name_H-M_alt 'I 41/a c d' _space_group_name_Hall '-I 4bd 2c' _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' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 9.4668(6) _cell_length_b 9.4668(6) _cell_length_c 18.8701(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1691.1(2) _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_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 4.788 _exptl_crystal_F_000 2393 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.080 _exptl_absorpt_coefficient_mu 10.062 _shelx_estimated_absorpt_T_min 0.433 _shelx_estimated_absorpt_T_max 0.500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2129 _exptl_absorpt_correction_T_max 0.2879 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_probe 'x-ray' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '4-circle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX-II' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19308 _diffrn_reflns_av_unetI/netI 0.0297 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.732 _diffrn_reflns_theta_max 40.248 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 1339 _reflns_number_gt 1054 _reflns_threshold_expression 'I > 2\s(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. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+9.5351P] where P=(Fo^2^+2Fc^2^)/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 1339 _refine_ls_number_parameters 52 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0509 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0809 _refine_ls_wR_factor_gt 0.0723 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _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 Mn1 Mn 0.0000 0.2500 0.1250 0.01083(14) Uani 0.558(7) 4 d S T P . . Zr1 Zr 0.0000 0.2500 0.1250 0.01083(14) Uani 0.442(7) 4 d S T P . . Mn2 Mn 0.0000 0.0000 0.0000 0.00999(10) Uani 0.9754(3) 2 d S . P . . Mn3 Mn 0.2500 0.21715(5) 0.0000 0.00958(11) Uani 0.956(3) 2 d S T . . . Mn4 Mn 0.23540(4) 0.48540(4) 0.1250 0.00984(12) Uani 0.950(2) 2 d S T . . . Si Si 0.0000 0.2500 0.3750 0.0079(2) Uani 1 4 d S T P . . O1 O1 0.14641(18) 0.85765(17) 0.94603(10) 0.0156(3) Uani 1 1 d . . . . . O2 O1 0.13889(19) 0.07817(19) 0.05840(9) 0.0175(3) Uani 1 1 d . . . . . O3 O1 0.08203(18) 0.13707(17) 0.92473(9) 0.0152(3) 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 Mn1 0.01221(16) 0.01221(16) 0.0081(2) 0.000 0.000 -0.00546(16) Zr1 0.01221(16) 0.01221(16) 0.0081(2) 0.000 0.000 -0.00546(16) Mn2 0.01020(17) 0.01138(18) 0.0084(2) 0.00136(16) -0.00112(14) -0.00289(14) Mn3 0.01018(18) 0.00998(19) 0.0086(2) 0.000 0.00147(15) 0.000 Mn4 0.01062(13) 0.01062(13) 0.0083(2) -0.00047(9) 0.00047(9) -0.00049(14) Si 0.0075(3) 0.0075(3) 0.0088(5) 0.000 0.000 0.000 O1 0.0173(7) 0.0136(7) 0.0158(8) 0.0001(6) -0.0038(6) -0.0024(5) O2 0.0238(8) 0.0170(8) 0.0117(8) 0.0008(6) -0.0053(6) -0.0055(6) O3 0.0166(7) 0.0147(7) 0.0144(8) 0.0016(6) -0.0017(6) 0.0017(5) _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 Mn1 O1 2.1809(16) 32_454 ? Mn1 O1 2.1809(16) 17_566 ? Mn1 O1 2.1809(16) 23_665 ? Mn1 O1 2.1809(16) 26_546 ? Mn1 O2 2.4401(19) 8 ? Mn1 O2 2.4401(19) 15_444 ? Mn1 O2 2.4401(19) 10_454 ? Mn1 O2 2.4401(19) . ? Mn1 Mn4 3.1515(5) . ? Mn1 Mn4 3.1515(5) 10_454 ? Mn2 O2 1.8684(17) 17 ? Mn2 O2 1.8684(17) . ? Mn2 O3 2.0747(17) 17_556 ? Mn2 O3 2.0747(17) 1_554 ? Mn2 O1 2.1849(18) 17_566 ? Mn2 O1 2.1849(18) 1_544 ? Mn2 Mn3 3.1348(4) 17 ? Mn2 Mn3 3.1348(4) . ? Mn2 Zr1 3.34141(17) 17 ? Mn3 O1 1.9411(18) 30_544 ? Mn3 O1 1.9411(18) 26_546 ? Mn3 O2 2.0130(17) . ? Mn3 O2 2.0130(17) 5 ? Mn3 O3 2.2629(17) 1_554 ? Mn3 O3 2.2629(17) 5_556 ? Mn3 Mn2 3.1348(4) 5 ? Mn3 Mn4 3.2243(4) 26_545 ? Mn3 Mn4 3.2243(4) 20_656 ? Mn3 Zr1 3.35585(17) 11_544 ? Mn4 O2 1.9409(18) 27_565 ? Mn4 O2 1.9409(18) 30 ? Mn4 O1 1.9922(18) 26_546 ? Mn4 O1 1.9922(18) 32_454 ? Mn4 O3 2.2473(17) 32_554 ? Mn4 O3 2.2473(17) 26_556 ? Mn4 Mn3 3.2243(4) 27_565 ? Mn4 Mn3 3.2243(4) 26 ? Si O3 1.6206(17) 29_554 ? Si O3 1.6206(17) 15_445 ? Si O3 1.6206(17) 22 ? Si O3 1.6206(17) 8_556 ? O1 Mn3 1.9412(18) 26_556 ? O1 Mn4 1.9922(18) 26_556 ? O1 Zr1 2.1809(16) 17_566 ? O1 Mn1 2.1809(16) 17_566 ? O1 Mn2 2.1849(18) 1_566 ? O2 Mn4 1.9409(18) 20_656 ? O3 Si 1.6206(17) 29 ? O3 Mn2 2.0747(17) 1_556 ? O3 Mn4 2.2473(17) 26_546 ? O3 Mn3 2.2629(17) 1_556 ? 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 O1 Mn1 O1 166.34(9) 32_454 17_566 ? O1 Mn1 O1 104.15(9) 32_454 23_665 ? O1 Mn1 O1 77.52(9) 17_566 23_665 ? O1 Mn1 O1 77.52(9) 32_454 26_546 ? O1 Mn1 O1 104.15(9) 17_566 26_546 ? O1 Mn1 O1 166.34(9) 23_665 26_546 ? O1 Mn1 O2 73.40(6) 32_454 8 ? O1 Mn1 O2 119.24(6) 17_566 8 ? O1 Mn1 O2 69.67(6) 23_665 8 ? O1 Mn1 O2 98.32(6) 26_546 8 ? O1 Mn1 O2 69.67(6) 32_454 15_444 ? O1 Mn1 O2 98.32(6) 17_566 15_444 ? O1 Mn1 O2 73.40(6) 23_665 15_444 ? O1 Mn1 O2 119.24(6) 26_546 15_444 ? O2 Mn1 O2 118.00(8) 8 15_444 ? O1 Mn1 O2 98.32(6) 32_454 10_454 ? O1 Mn1 O2 69.67(6) 17_566 10_454 ? O1 Mn1 O2 119.24(6) 23_665 10_454 ? O1 Mn1 O2 73.40(6) 26_546 10_454 ? O2 Mn1 O2 169.63(8) 8 10_454 ? O2 Mn1 O2 63.05(8) 15_444 10_454 ? O1 Mn1 O2 119.24(6) 32_454 . ? O1 Mn1 O2 73.40(6) 17_566 . ? O1 Mn1 O2 98.32(6) 23_665 . ? O1 Mn1 O2 69.67(6) 26_546 . ? O2 Mn1 O2 63.05(8) 8 . ? O2 Mn1 O2 169.63(8) 15_444 . ? O2 Mn1 O2 118.00(8) 10_454 . ? O1 Mn1 Mn4 38.76(5) 32_454 . ? O1 Mn1 Mn4 141.24(5) 17_566 . ? O1 Mn1 Mn4 141.24(5) 23_665 . ? O1 Mn1 Mn4 38.76(5) 26_546 . ? O2 Mn1 Mn4 84.81(4) 8 . ? O2 Mn1 Mn4 95.19(4) 15_444 . ? O2 Mn1 Mn4 84.81(4) 10_454 . ? O2 Mn1 Mn4 95.18(4) . . ? O1 Mn1 Mn4 141.24(5) 32_454 10_454 ? O1 Mn1 Mn4 38.76(5) 17_566 10_454 ? O1 Mn1 Mn4 38.76(5) 23_665 10_454 ? O1 Mn1 Mn4 141.24(5) 26_546 10_454 ? O2 Mn1 Mn4 95.19(4) 8 10_454 ? O2 Mn1 Mn4 84.81(4) 15_444 10_454 ? O2 Mn1 Mn4 95.19(4) 10_454 10_454 ? O2 Mn1 Mn4 84.82(4) . 10_454 ? Mn4 Mn1 Mn4 180.0 . 10_454 ? O2 Mn2 O2 180.0 17 . ? O2 Mn2 O3 83.84(7) 17 17_556 ? O2 Mn2 O3 96.16(7) . 17_556 ? O2 Mn2 O3 96.16(7) 17 1_554 ? O2 Mn2 O3 83.84(7) . 1_554 ? O3 Mn2 O3 180.00(11) 17_556 1_554 ? O2 Mn2 O1 94.17(7) 17 17_566 ? O2 Mn2 O1 85.83(7) . 17_566 ? O3 Mn2 O1 80.17(6) 17_556 17_566 ? O3 Mn2 O1 99.83(6) 1_554 17_566 ? O2 Mn2 O1 85.83(7) 17 1_544 ? O2 Mn2 O1 94.17(7) . 1_544 ? O3 Mn2 O1 99.83(6) 17_556 1_544 ? O3 Mn2 O1 80.17(6) 1_554 1_544 ? O1 Mn2 O1 180.00(11) 17_566 1_544 ? O2 Mn2 Mn3 37.72(5) 17 17 ? O2 Mn2 Mn3 142.28(5) . 17 ? O3 Mn2 Mn3 46.15(5) 17_556 17 ? O3 Mn2 Mn3 133.85(5) 1_554 17 ? O1 Mn2 Mn3 85.73(4) 17_566 17 ? O1 Mn2 Mn3 94.27(4) 1_544 17 ? O2 Mn2 Mn3 142.28(5) 17 . ? O2 Mn2 Mn3 37.72(5) . . ? O3 Mn2 Mn3 133.85(5) 17_556 . ? O3 Mn2 Mn3 46.15(5) 1_554 . ? O1 Mn2 Mn3 94.27(4) 17_566 . ? O1 Mn2 Mn3 85.73(4) 1_544 . ? Mn3 Mn2 Mn3 180.0 17 . ? O2 Mn2 Zr1 45.82(6) 17 17 ? O2 Mn2 Zr1 134.18(6) . 17 ? O3 Mn2 Zr1 92.31(5) 17_556 17 ? O3 Mn2 Zr1 87.69(5) 1_554 17 ? O1 Mn2 Zr1 139.98(4) 17_566 17 ? O1 Mn2 Zr1 40.02(4) 1_544 17 ? Mn3 Mn2 Zr1 62.324(4) 17 17 ? Mn3 Mn2 Zr1 117.676(4) . 17 ? O1 Mn3 O1 93.49(10) 30_544 26_546 ? O1 Mn3 O2 177.55(8) 30_544 . ? O1 Mn3 O2 84.07(7) 26_546 . ? O1 Mn3 O2 84.07(7) 30_544 5 ? O1 Mn3 O2 177.55(8) 26_546 5 ? O2 Mn3 O2 98.37(11) . 5 ? O1 Mn3 O3 104.79(7) 30_544 1_554 ? O1 Mn3 O3 101.76(7) 26_546 1_554 ? O2 Mn3 O3 75.97(6) . 1_554 ? O2 Mn3 O3 78.73(6) 5 1_554 ? O1 Mn3 O3 101.76(7) 30_544 5_556 ? O1 Mn3 O3 104.79(7) 26_546 5_556 ? O2 Mn3 O3 78.73(6) . 5_556 ? O2 Mn3 O3 75.97(6) 5 5_556 ? O3 Mn3 O3 140.86(8) 1_554 5_556 ? O1 Mn3 Mn2 146.18(5) 30_544 . ? O1 Mn3 Mn2 93.89(5) 26_546 . ? O2 Mn3 Mn2 34.60(5) . . ? O2 Mn3 Mn2 88.05(6) 5 . ? O3 Mn3 Mn2 41.39(4) 1_554 . ? O3 Mn3 Mn2 108.11(4) 5_556 . ? O1 Mn3 Mn2 93.89(5) 30_544 5 ? O1 Mn3 Mn2 146.18(5) 26_546 5 ? O2 Mn3 Mn2 88.05(6) . 5 ? O2 Mn3 Mn2 34.60(5) 5 5 ? O3 Mn3 Mn2 108.11(4) 1_554 5 ? O3 Mn3 Mn2 41.39(4) 5_556 5 ? Mn2 Mn3 Mn2 98.045(13) . 5 ? O1 Mn3 Mn4 95.98(5) 30_544 26_545 ? O1 Mn3 Mn4 145.93(5) 26_546 26_545 ? O2 Mn3 Mn4 86.18(5) . 26_545 ? O2 Mn3 Mn4 34.63(5) 5 26_545 ? O3 Mn3 Mn4 44.17(4) 1_554 26_545 ? O3 Mn3 Mn4 105.15(4) 5_556 26_545 ? Mn2 Mn3 Mn4 61.408(9) . 26_545 ? Mn2 Mn3 Mn4 65.554(8) 5 26_545 ? O1 Mn3 Mn4 145.93(5) 30_544 20_656 ? O1 Mn3 Mn4 95.98(5) 26_546 20_656 ? O2 Mn3 Mn4 34.63(5) . 20_656 ? O2 Mn3 Mn4 86.18(5) 5 20_656 ? O3 Mn3 Mn4 105.15(4) 1_554 20_656 ? O3 Mn3 Mn4 44.17(4) 5_556 20_656 ? Mn2 Mn3 Mn4 65.554(8) . 20_656 ? Mn2 Mn3 Mn4 61.408(9) 5 20_656 ? Mn4 Mn3 Mn4 94.245(15) 26_545 20_656 ? O1 Mn3 Zr1 37.95(5) 30_544 11_544 ? O1 Mn3 Zr1 131.42(5) 26_546 11_544 ? O2 Mn3 Zr1 144.48(6) . 11_544 ? O2 Mn3 Zr1 46.15(5) 5 11_544 ? O3 Mn3 Zr1 94.90(4) 1_554 11_544 ? O3 Mn3 Zr1 88.66(4) 5_556 11_544 ? Mn2 Mn3 Zr1 126.385(9) . 11_544 ? Mn2 Mn3 Zr1 61.857(3) 5 11_544 ? Mn4 Mn3 Zr1 65.109(9) 26_545 11_544 ? Mn4 Mn3 Zr1 123.162(11) 20_656 11_544 ? O2 Mn4 O2 82.20(11) 27_565 30 ? O2 Mn4 O1 177.74(8) 27_565 26_546 ? O2 Mn4 O1 95.64(7) 30 26_546 ? O2 Mn4 O1 95.64(7) 27_565 32_454 ? O2 Mn4 O1 177.74(8) 30 32_454 ? O1 Mn4 O1 86.52(10) 26_546 32_454 ? O2 Mn4 O3 80.60(7) 27_565 32_554 ? O2 Mn4 O3 99.84(7) 30 32_554 ? O1 Mn4 O3 99.15(7) 26_546 32_554 ? O1 Mn4 O3 80.43(6) 32_454 32_554 ? O2 Mn4 O3 99.84(7) 27_565 26_556 ? O2 Mn4 O3 80.60(7) 30 26_556 ? O1 Mn4 O3 80.43(6) 26_546 26_556 ? O1 Mn4 O3 99.15(7) 32_454 26_556 ? O3 Mn4 O3 179.43(9) 32_554 26_556 ? O2 Mn4 Mn1 138.90(6) 27_565 . ? O2 Mn4 Mn1 138.90(6) 30 . ? O1 Mn4 Mn1 43.26(5) 26_546 . ? O1 Mn4 Mn1 43.26(5) 32_454 . ? O3 Mn4 Mn1 89.71(4) 32_554 . ? O3 Mn4 Mn1 89.71(4) 26_556 . ? O2 Mn4 Mn3 36.11(5) 27_565 27_565 ? O2 Mn4 Mn3 92.12(6) 30 27_565 ? O1 Mn4 Mn3 143.70(5) 26_546 27_565 ? O1 Mn4 Mn3 86.50(5) 32_454 27_565 ? O3 Mn4 Mn3 44.56(4) 32_554 27_565 ? O3 Mn4 Mn3 135.86(5) 26_556 27_565 ? Mn1 Mn4 Mn3 120.761(8) . 27_565 ? O2 Mn4 Mn3 92.12(6) 27_565 26 ? O2 Mn4 Mn3 36.11(5) 30 26 ? O1 Mn4 Mn3 86.50(5) 26_546 26 ? O1 Mn4 Mn3 143.70(5) 32_454 26 ? O3 Mn4 Mn3 135.86(5) 32_554 26 ? O3 Mn4 Mn3 44.56(4) 26_556 26 ? Mn1 Mn4 Mn3 120.761(8) . 26 ? Mn3 Mn4 Mn3 118.477(16) 27_565 26 ? O3 Si O3 109.59(6) 29_554 15_445 ? O3 Si O3 109.24(12) 29_554 22 ? O3 Si O3 109.59(6) 15_445 22 ? O3 Si O3 109.59(6) 29_554 8_556 ? O3 Si O3 109.24(12) 15_445 8_556 ? O3 Si O3 109.59(6) 22 8_556 ? Mn3 O1 Mn4 123.73(9) 26_556 26_556 ? Mn3 O1 Zr1 108.86(7) 26_556 17_566 ? Mn4 O1 Zr1 97.98(8) 26_556 17_566 ? Mn3 O1 Mn1 108.86(7) 26_556 17_566 ? Mn4 O1 Mn1 97.98(8) 26_556 17_566 ? Zr1 O1 Mn1 0.0 17_566 17_566 ? Mn3 O1 Mn2 119.91(9) 26_556 1_566 ? Mn4 O1 Mn2 101.97(7) 26_556 1_566 ? Zr1 O1 Mn2 99.88(7) 17_566 1_566 ? Mn1 O1 Mn2 99.88(7) 17_566 1_566 ? Mn2 O2 Mn4 129.36(10) . 20_656 ? Mn2 O2 Mn3 107.68(8) . . ? Mn4 O2 Mn3 109.26(8) 20_656 . ? Mn2 O2 Mn1 100.87(8) . . ? Mn4 O2 Mn1 107.37(7) 20_656 . ? Mn3 O2 Mn1 97.34(7) . . ? Si O3 Mn2 129.02(10) 29 1_556 ? Si O3 Mn4 119.29(9) 29 26_546 ? Mn2 O3 Mn4 97.36(7) 1_556 26_546 ? Si O3 Mn3 118.63(9) 29 1_556 ? Mn2 O3 Mn3 92.45(7) 1_556 1_556 ? Mn4 O3 Mn3 91.27(6) 26_546 1_556 ? _refine_diff_density_max 1.947 _refine_diff_density_min -0.638 _refine_diff_density_rms 0.219 _shelxl_version_number 2013-4