data_keystoneite_p63 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common 'keystoneite' _chemical_melting_point ? _chemical_formula_moiety 'Fe0.94 Mg0.40 Mn0.21 Ni2.45 O18 Te6, 7.62(O), 0.06(Ni), 1.17(Mg)' _chemical_formula_sum 'Fe0.94 Mg1.57 Mn0.21 Ni2.51 O25.61 Te6' _chemical_formula_weight 1424.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system hexagonal _space_group_IT_number 173 _space_group_name_H-M_alt 'P 63' _space_group_name_Hall 'P 6c' _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, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' _cell_length_a 9.3667(5) _cell_length_b 9.3667(5) _cell_length_c 7.6173(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 578.77(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 958 _cell_measurement_theta_min 11.6730 _cell_measurement_theta_max 76.5620 _exptl_crystal_description 'irregular needle' _exptl_crystal_colour 'orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 4.088 _exptl_crystal_F_000 636 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.055 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.022 _exptl_absorpt_coefficient_mu 67.871 _shelx_estimated_absorpt_T_min 0.118 _shelx_estimated_absorpt_T_max 0.317 _exptl_absorpt_correction_type 'numerical' _exptl_absorpt_correction_T_min 0.154 _exptl_absorpt_correction_T_max 0.410 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_measurement_device_type 'four-circle diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.0000 _diffrn_reflns_number 2137 _diffrn_reflns_av_unetI/netI 0.0479 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 5.453 _diffrn_reflns_theta_max 76.700 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.726 _diffrn_reflns_point_group_measured_fraction_full 0.734 _reflns_number_total 605 _reflns_number_gt 544 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.363 _reflns_Friedel_fraction_max 0.418 _reflns_Friedel_fraction_full 0.420 _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 'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)' _computing_cell_refinement 'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'Crystalmaker (Palmer, 2009)' _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/[\s^2^(Fo^2^)+(0.1221P)^2^] 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_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.57(7) _chemical_absolute_configuration ? _refine_ls_number_reflns 605 _refine_ls_number_parameters 57 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0561 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1583 _refine_ls_wR_factor_gt 0.1534 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.082 _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 Te1 Te 0.45864(11) 0.50074(11) 0.4281(11) 0.0301(5) Uani 1 1 d . . . . . Ni1 Ni 0.666667 0.333333 0.6121(6) 0.0203(16) Uani 0.8997 3 d S T P . . Mg1 Mg 0.666667 0.333333 0.6121(6) 0.0203(16) Uani 0.1003 3 d S T P . . Fe2 Fe 0.666667 0.333333 0.2445(8) 0.0286(18) Uani 0.4724 3 d S T P . . Mn2 Mn 0.666667 0.333333 0.2445(8) 0.0286(18) Uani 0.1039 3 d S T P . . Ni2 Ni 0.666667 0.333333 0.2445(8) 0.0286(18) Uani 0.3237 3 d S T P . . Mg2 Mg 0.666667 0.333333 0.2445(8) 0.0286(18) Uani 0.1003 3 d S T P . . Mg3 Mg 1.000000 1.000000 0.502(3) 0.036(4) Uani 0.5863 3 d S T P . . Ni3 Ni 1.000000 1.000000 0.502(3) 0.036(4) Uani 0.0301 3 d S T P . . O1 O 0.6609(13) 0.4990(14) 0.425(4) 0.029(2) Uani 1 1 d . . . . . O2 O 0.143(3) 0.488(3) 0.609(3) 0.041(5) Uani 1 1 d . . . . . O3 O 0.857(3) 0.519(2) -0.252(3) 0.035(5) Uani 1 1 d . . . . . OW1 O 0.866(3) 0.808(4) 0.338(4) 0.055(10) Uiso 0.73(9) 1 d . . P . . OW2 O 0.860(4) 0.802(4) 0.177(4) 0.041(11) Uiso 0.54(8) 1 d . . P . . 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 Te1 0.0342(6) 0.0344(6) 0.0227(8) 0.0054(9) 0.0033(10) 0.0181(4) Ni1 0.024(2) 0.024(2) 0.012(3) 0.000 0.000 0.0122(12) Mg1 0.024(2) 0.024(2) 0.012(3) 0.000 0.000 0.0122(12) Fe2 0.034(3) 0.034(3) 0.017(4) 0.000 0.000 0.0171(14) Mn2 0.034(3) 0.034(3) 0.017(4) 0.000 0.000 0.0171(14) Ni2 0.034(3) 0.034(3) 0.017(4) 0.000 0.000 0.0171(14) Mg2 0.034(3) 0.034(3) 0.017(4) 0.000 0.000 0.0171(14) Mg3 0.027(5) 0.027(5) 0.056(12) 0.000 0.000 0.013(2) Ni3 0.027(5) 0.027(5) 0.056(12) 0.000 0.000 0.013(2) O1 0.033(5) 0.035(5) 0.020(5) 0.014(10) 0.012(9) 0.017(4) O2 0.047(11) 0.056(12) 0.027(10) 0.008(11) -0.020(10) 0.031(10) O3 0.038(10) 0.021(8) 0.030(10) -0.017(9) 0.007(9) 0.004(7) _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 Te1 O2 1.878(19) 2_665 ? Te1 O1 1.903(10) . ? Te1 O3 1.90(3) 5_565 ? Te1 O2 2.92(3) 5_554 ? Te1 O3 2.94(2) 2_656 ? Te1 O3 3.18(2) 4_665 ? Te1 O2 3.21(3) . ? Mg1 O3 2.04(2) 3_666 ? Mg1 O3 2.04(2) 1_556 ? Mg1 O3 2.04(2) 2_656 ? Mg1 O1 2.13(2) . ? Mg1 O1 2.13(2) 3_665 ? Mg1 O1 2.13(2) 2_655 ? Mg1 Fe2 2.800(7) . ? Fe2 O2 2.02(2) 6_654 ? Fe2 O2 2.02(2) 4_664 ? Fe2 O2 2.02(2) 5_554 ? Fe2 O1 2.09(2) . ? Fe2 O1 2.09(2) 3_665 ? Fe2 O1 2.09(2) 2_655 ? Mg3 OW1 2.03(3) 3_675 ? Mg3 OW1 2.03(3) . ? Mg3 OW1 2.03(3) 2_765 ? Mg3 OW2 2.12(4) 4_775 ? Mg3 OW2 2.12(4) 6_655 ? Mg3 OW2 2.12(4) 5_565 ? OW1 OW2 1.23(4) . ? 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 Te1 O1 97.7(10) 2_665 . ? O2 Te1 O3 93.2(6) 2_665 5_565 ? O1 Te1 O3 95.6(8) . 5_565 ? O2 Te1 O2 160.4(4) 2_665 5_554 ? O1 Te1 O2 69.0(9) . 5_554 ? O3 Te1 O2 74.6(6) 5_565 5_554 ? O2 Te1 O3 74.4(9) 2_665 2_656 ? O1 Te1 O3 71.1(8) . 2_656 ? O3 Te1 O3 159.9(4) 5_565 2_656 ? O2 Te1 O3 112.4(3) 5_554 2_656 ? O2 Te1 O3 104.0(8) 2_665 4_665 ? O1 Te1 O3 153.5(9) . 4_665 ? O3 Te1 O3 68.4(8) 5_565 4_665 ? O2 Te1 O3 86.0(7) 5_554 4_665 ? O3 Te1 O3 129.4(6) 2_656 4_665 ? O2 Te1 O2 66.4(11) 2_665 . ? O1 Te1 O2 155.2(9) . . ? O3 Te1 O2 103.9(6) 5_565 . ? O2 Te1 O2 130.8(8) 5_554 . ? O3 Te1 O2 85.9(5) 2_656 . ? O3 Te1 O2 51.0(3) 4_665 . ? O3 Mg1 O3 96.4(8) 3_666 1_556 ? O3 Mg1 O3 96.4(8) 3_666 2_656 ? O3 Mg1 O3 96.4(8) 1_556 2_656 ? O3 Mg1 O1 168.2(10) 3_666 . ? O3 Mg1 O1 92.9(8) 1_556 . ? O3 Mg1 O1 89.6(7) 2_656 . ? O3 Mg1 O1 92.9(8) 3_666 3_665 ? O3 Mg1 O1 89.6(7) 1_556 3_665 ? O3 Mg1 O1 168.2(10) 2_656 3_665 ? O1 Mg1 O1 80.0(10) . 3_665 ? O3 Mg1 O1 89.6(7) 3_666 2_655 ? O3 Mg1 O1 168.2(10) 1_556 2_655 ? O3 Mg1 O1 92.9(8) 2_656 2_655 ? O1 Mg1 O1 80.0(10) . 2_655 ? O1 Mg1 O1 80.0(10) 3_665 2_655 ? O3 Mg1 Fe2 120.6(6) 3_666 . ? O3 Mg1 Fe2 120.6(6) 1_556 . ? O3 Mg1 Fe2 120.6(6) 2_656 . ? O1 Mg1 Fe2 47.9(7) . . ? O1 Mg1 Fe2 47.9(7) 3_665 . ? O1 Mg1 Fe2 47.9(7) 2_655 . ? O3 Mg1 Te1 60.3(6) 3_666 2_655 ? O3 Mg1 Te1 148.7(6) 1_556 2_655 ? O3 Mg1 Te1 106.1(6) 2_656 2_655 ? O1 Mg1 Te1 108.4(7) . 2_655 ? O1 Mg1 Te1 72.4(3) 3_665 2_655 ? O1 Mg1 Te1 31.5(3) 2_655 2_655 ? Fe2 Mg1 Te1 65.33(17) . 2_655 ? O3 Mg1 Te1 106.1(6) 3_666 3_665 ? O3 Mg1 Te1 60.3(6) 1_556 3_665 ? O3 Mg1 Te1 148.7(6) 2_656 3_665 ? O1 Mg1 Te1 72.4(3) . 3_665 ? O1 Mg1 Te1 31.5(3) 3_665 3_665 ? O1 Mg1 Te1 108.4(7) 2_655 3_665 ? Fe2 Mg1 Te1 65.33(17) . 3_665 ? Te1 Mg1 Te1 103.8(2) 2_655 3_665 ? O2 Fe2 O2 96.1(10) 6_654 4_664 ? O2 Fe2 O2 96.1(10) 6_654 5_554 ? O2 Fe2 O2 96.1(10) 4_664 5_554 ? O2 Fe2 O1 169.2(10) 6_654 . ? O2 Fe2 O1 93.4(7) 4_664 . ? O2 Fe2 O1 88.1(9) 5_554 . ? O2 Fe2 O1 93.4(7) 6_654 3_665 ? O2 Fe2 O1 88.1(9) 4_664 3_665 ? O2 Fe2 O1 169.2(10) 5_554 3_665 ? O1 Fe2 O1 81.7(9) . 3_665 ? O2 Fe2 O1 88.1(9) 6_654 2_655 ? O2 Fe2 O1 169.2(11) 4_664 2_655 ? O2 Fe2 O1 93.4(7) 5_554 2_655 ? O1 Fe2 O1 81.7(9) . 2_655 ? O1 Fe2 O1 81.7(9) 3_665 2_655 ? O2 Fe2 Mg1 120.8(7) 6_654 . ? O2 Fe2 Mg1 120.8(7) 4_664 . ? O2 Fe2 Mg1 120.8(7) 5_554 . ? O1 Fe2 Mg1 49.0(6) . . ? O1 Fe2 Mg1 49.0(6) 3_665 . ? O1 Fe2 Mg1 49.0(6) 2_655 . ? O2 Fe2 Te1 107.6(6) 6_654 3_665 ? O2 Fe2 Te1 59.8(8) 4_664 3_665 ? O2 Fe2 Te1 147.2(6) 5_554 3_665 ? O1 Fe2 Te1 72.8(4) . 3_665 ? O1 Fe2 Te1 31.1(4) 3_665 3_665 ? O1 Fe2 Te1 109.4(6) 2_655 3_665 ? Mg1 Fe2 Te1 65.38(17) . 3_665 ? O2 Fe2 Te1 59.8(8) 6_654 2_655 ? O2 Fe2 Te1 147.2(6) 4_664 2_655 ? O2 Fe2 Te1 107.6(6) 5_554 2_655 ? O1 Fe2 Te1 109.4(6) . 2_655 ? O1 Fe2 Te1 72.8(4) 3_665 2_655 ? O1 Fe2 Te1 31.1(4) 2_655 2_655 ? Mg1 Fe2 Te1 65.38(17) . 2_655 ? Te1 Fe2 Te1 103.9(2) 3_665 2_655 ? O2 Fe2 Te1 147.2(6) 6_654 . ? O2 Fe2 Te1 107.6(6) 4_664 . ? O2 Fe2 Te1 59.8(8) 5_554 . ? O1 Fe2 Te1 31.1(4) . . ? O1 Fe2 Te1 109.4(6) 3_665 . ? O1 Fe2 Te1 72.8(4) 2_655 . ? Mg1 Fe2 Te1 65.38(17) . . ? Te1 Fe2 Te1 103.9(2) 3_665 . ? Te1 Fe2 Te1 103.9(2) 2_655 . ? O2 Fe2 Te1 28.6(6) 6_654 5_554 ? O2 Fe2 Te1 99.5(7) 4_664 5_554 ? O2 Fe2 Te1 67.5(8) 5_554 5_554 ? O1 Fe2 Te1 153.4(4) . 5_554 ? O1 Fe2 Te1 121.7(4) 3_665 5_554 ? O1 Fe2 Te1 89.0(6) 2_655 5_554 ? Mg1 Fe2 Te1 135.48(13) . 5_554 ? Te1 Fe2 Te1 133.71(13) 3_665 5_554 ? Te1 Fe2 Te1 70.50(4) 2_655 5_554 ? Te1 Fe2 Te1 122.28(10) . 5_554 ? OW1 Mg3 OW1 86.0(14) 3_675 . ? OW1 Mg3 OW1 86.0(15) 3_675 2_765 ? OW1 Mg3 OW1 86.0(14) . 2_765 ? OW1 Mg3 OW2 94.9(11) 3_675 4_775 ? OW1 Mg3 OW2 179.1(16) . 4_775 ? OW1 Mg3 OW2 94.4(11) 2_765 4_775 ? OW1 Mg3 OW2 179.1(16) 3_675 6_655 ? OW1 Mg3 OW2 94.4(11) . 6_655 ? OW1 Mg3 OW2 94.9(11) 2_765 6_655 ? OW2 Mg3 OW2 84.7(15) 4_775 6_655 ? OW1 Mg3 OW2 94.4(11) 3_675 5_565 ? OW1 Mg3 OW2 94.9(11) . 5_565 ? OW1 Mg3 OW2 179.1(16) 2_765 5_565 ? OW2 Mg3 OW2 84.7(15) 4_775 5_565 ? OW2 Mg3 OW2 84.7(15) 6_655 5_565 ? OW1 Mg3 Te1 72.1(8) 3_675 1_665 ? OW1 Mg3 Te1 133.2(12) . 1_665 ? OW1 Mg3 Te1 52.6(8) 2_765 1_665 ? OW2 Mg3 Te1 47.4(9) 4_775 1_665 ? OW2 Mg3 Te1 108.2(9) 6_655 1_665 ? OW2 Mg3 Te1 126.7(9) 5_565 1_665 ? OW1 Mg3 Te1 52.6(8) 3_675 2_665 ? OW1 Mg3 Te1 72.1(8) . 2_665 ? OW1 Mg3 Te1 133.2(12) 2_765 2_665 ? OW2 Mg3 Te1 108.2(9) 4_775 2_665 ? OW2 Mg3 Te1 126.7(9) 6_655 2_665 ? OW2 Mg3 Te1 47.4(9) 5_565 2_665 ? Te1 Mg3 Te1 118.48(14) 1_665 2_665 ? OW1 Mg3 Te1 133.2(12) 3_675 3_665 ? OW1 Mg3 Te1 52.6(8) . 3_665 ? OW1 Mg3 Te1 72.1(8) 2_765 3_665 ? OW2 Mg3 Te1 126.7(9) 4_775 3_665 ? OW2 Mg3 Te1 47.4(9) 6_655 3_665 ? OW2 Mg3 Te1 108.2(9) 5_565 3_665 ? Te1 Mg3 Te1 118.48(14) 1_665 3_665 ? Te1 Mg3 Te1 118.48(14) 2_665 3_665 ? OW1 Mg3 Te1 92.8(9) 3_675 . ? OW1 Mg3 Te1 36.9(8) . . ? OW1 Mg3 Te1 122.6(10) 2_765 . ? OW2 Mg3 Te1 142.7(11) 4_775 . ? OW2 Mg3 Te1 86.9(8) 6_655 . ? OW2 Mg3 Te1 58.3(9) 5_565 . ? Te1 Mg3 Te1 163.9(5) 1_665 . ? Te1 Mg3 Te1 51.25(4) 2_665 . ? Te1 Mg3 Te1 67.80(6) 3_665 . ? OW1 Mg3 Te1 36.9(8) 3_675 3_675 ? OW1 Mg3 Te1 122.6(10) . 3_675 ? OW1 Mg3 Te1 92.8(9) 2_765 3_675 ? OW2 Mg3 Te1 58.3(9) 4_775 3_675 ? OW2 Mg3 Te1 142.7(11) 6_655 3_675 ? OW2 Mg3 Te1 86.9(8) 5_565 3_675 ? Te1 Mg3 Te1 51.25(4) 1_665 3_675 ? Te1 Mg3 Te1 67.80(6) 2_665 3_675 ? Te1 Mg3 Te1 163.9(5) 3_665 3_675 ? Te1 Mg3 Te1 118.70(12) . 3_675 ? OW1 Mg3 Te1 122.6(10) 3_675 2_765 ? OW1 Mg3 Te1 92.8(9) . 2_765 ? OW1 Mg3 Te1 36.9(8) 2_765 2_765 ? OW2 Mg3 Te1 86.9(8) 4_775 2_765 ? OW2 Mg3 Te1 58.3(9) 6_655 2_765 ? OW2 Mg3 Te1 142.7(11) 5_565 2_765 ? Te1 Mg3 Te1 67.80(6) 1_665 2_765 ? Te1 Mg3 Te1 163.9(5) 2_665 2_765 ? Te1 Mg3 Te1 51.25(4) 3_665 2_765 ? Te1 Mg3 Te1 118.70(12) . 2_765 ? Te1 Mg3 Te1 118.70(12) 3_675 2_765 ? Te1 O1 Fe2 114.2(10) . . ? Te1 O1 Mg1 112.7(8) . . ? Fe2 O1 Mg1 83.1(4) . . ? Te1 O1 Te1 173.6(6) . 3_665 ? Fe2 O1 Te1 71.1(3) . 3_665 ? Mg1 O1 Te1 70.8(3) . 3_665 ? Te1 O1 Te1 74.3(7) . 4_664 ? Fe2 O1 Te1 59.0(7) . 4_664 ? Mg1 O1 Te1 138.9(8) . 4_664 ? Te1 O1 Te1 106.9(6) 3_665 4_664 ? Te1 O1 Te1 72.9(7) . 4_665 ? Fe2 O1 Te1 137.8(6) . 4_665 ? Mg1 O1 Te1 57.7(6) . 4_665 ? Te1 O1 Te1 105.8(6) 3_665 4_665 ? Te1 O1 Te1 147.2(3) 4_664 4_665 ? Te1 O1 Te1 103.5(4) . 2_655 ? Fe2 O1 Te1 44.6(3) . 2_655 ? Mg1 O1 Te1 45.0(4) . 2_655 ? Te1 O1 Te1 82.7(2) 3_665 2_655 ? Te1 O1 Te1 94.0(4) 4_664 2_655 ? Te1 O1 Te1 93.3(4) 4_665 2_655 ? Te1 O2 Fe2 120.5(11) 3_565 4_665 ? Te1 O2 Te1 106.2(10) 3_565 6 ? Fe2 O2 Te1 83.6(9) 4_665 6 ? Te1 O2 Te1 104.7(10) 3_565 . ? Fe2 O2 Te1 77.0(8) 4_665 . ? Te1 O2 Te1 148.8(7) 6 . ? Te1 O2 Te1 73.8(7) 3_565 2_665 ? Fe2 O2 Te1 52.4(6) 4_665 2_665 ? Te1 O2 Te1 119.5(7) 6 2_665 ? Te1 O2 Te1 65.6(4) . 2_665 ? Te1 O2 Te1 158.8(11) 3_565 4_665 ? Fe2 O2 Te1 46.5(4) 4_665 4_665 ? Te1 O2 Te1 90.0(5) 6 4_665 ? Te1 O2 Te1 58.9(3) . 4_665 ? Te1 O2 Te1 86.4(4) 2_665 4_665 ? Te1 O3 Ni1 117.8(9) 6_654 1_554 ? Te1 O3 Te1 104.7(9) 6_654 3_664 ? Ni1 O3 Te1 82.6(6) 1_554 3_664 ? Te1 O3 Te1 105.0(8) 6_654 4_664 ? Ni1 O3 Te1 77.3(7) 1_554 4_664 ? Te1 O3 Te1 149.4(9) 3_664 4_664 ? Te1 O3 Te1 72.7(6) 6_654 5_554 ? Ni1 O3 Te1 51.5(5) 1_554 5_554 ? Te1 O3 Te1 117.9(4) 3_664 5_554 ? Te1 O3 Te1 65.3(3) 4_664 5_554 ? Te1 O3 Te1 158.1(8) 6_654 1_554 ? Ni1 O3 Te1 47.3(5) 1_554 1_554 ? Te1 O3 Te1 90.1(6) 3_664 1_554 ? Te1 O3 Te1 59.3(4) 4_664 1_554 ? Te1 O3 Te1 86.2(4) 5_554 1_554 ? OW2 OW1 Mg3 131(3) . . ? OW2 OW1 Te1 99(2) . . ? Mg3 OW1 Te1 122.9(13) . . ? OW2 OW1 Te1 100(2) . 3_665 ? Mg3 OW1 Te1 101.5(10) . 3_665 ? Te1 OW1 Te1 94.5(7) . 3_665 ? OW2 OW1 Te1 40.9(18) . 4_664 ? Mg3 OW1 Te1 163.3(12) . 4_664 ? Te1 OW1 Te1 58.5(4) . 4_664 ? Te1 OW1 Te1 94.8(6) 3_665 4_664 ? OW2 OW1 Te1 98.4(19) . 2_665 ? Mg3 OW1 Te1 81.7(9) . 2_665 ? Te1 OW1 Te1 61.7(4) . 2_665 ? Te1 OW1 Te1 151.7(8) 3_665 2_665 ? Te1 OW1 Te1 85.7(5) 4_664 2_665 ? OW1 OW2 Mg3 126(3) . 4_774 ? OW1 OW2 Te1 126(2) . 4_664 ? Mg3 OW2 Te1 105.9(13) 4_774 4_664 ? OW1 OW2 Te1 63.1(18) . . ? Mg3 OW2 Te1 153.2(13) 4_774 . ? Te1 OW2 Te1 63.4(5) 4_664 . ? OW1 OW2 Te1 62.4(18) . 3_665 ? Mg3 OW2 Te1 123.9(11) 4_774 3_665 ? Te1 OW2 Te1 102.3(7) 4_664 3_665 ? Te1 OW2 Te1 82.9(6) . 3_665 ? OW1 OW2 Te1 118(2) . 6_654 ? Mg3 OW2 Te1 96.3(11) 4_774 6_654 ? Te1 OW2 Te1 63.7(5) 4_664 6_654 ? Te1 OW2 Te1 99.6(7) . 6_654 ? Te1 OW2 Te1 55.9(4) 3_665 6_654 ? _refine_diff_density_max 2.193 _refine_diff_density_min -1.317 _refine_diff_density_rms 0.299 _shelx_res_file ; TITL BASMOM in P6(3) basmom_numabs_p63.res created by SHELXL-2018/3 at 17:55:48 on 16-Jun-2020 REM P6(3) (#173 in standard setting) CELL 1.54184 9.366712 9.366712 7.617302 90.0000 90.0000 120.0000 ZERR 1.00 0.000467 0.000467 0.000347 0.0000 0.0000 0.0000 LATT -1 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -x,-y, z+1/2 SYMM y,-x+y, z+1/2 SYMM x-y, x, z+1/2 SFAC O Mg Fe Ni Te Mn UNIT 25.6055 1.57374 0.94476 2.50692 6 0.20778 LIST 4 ACTA EADP Mg1 Ni1 EXYZ Mg1 Ni1 EADP Fe2 Mn2 Ni2 Mg2 EXYZ Fe2 Mn2 Ni2 Mg2 EADP Mg3 Ni3 EXYZ Mg3 Ni3 CONN Te1 7 3.5 L.S. 10 BOND FMAP 2 PLAN 20 TWIN SIZE 0.055 0.040 0.022 WGHT 0.122100 BASF 0.57483 FVAR 0.41180 0.73049 0.53678 TE1 5 0.458643 0.500742 0.428116 11.00000 0.03421 0.03443 = 0.02273 0.00539 0.00331 0.01806 NI1 4 0.666667 0.333333 0.612077 10.29989 0.02431 0.02431 = 0.01240 0.00000 0.00000 0.01216 MG1 2 0.666667 0.333333 0.612077 10.03344 0.02431 0.02431 = 0.01240 0.00000 0.00000 0.01216 FE2 3 0.666667 0.333333 0.244542 10.15746 0.03419 0.03419 = 0.01748 0.00000 0.00000 0.01709 MN2 6 0.666667 0.333333 0.244542 10.03463 0.03419 0.03419 = 0.01748 0.00000 0.00000 0.01709 NI2 4 0.666667 0.333333 0.244542 10.10789 0.03419 0.03419 = 0.01748 0.00000 0.00000 0.01709 MG2 2 0.666667 0.333333 0.244542 10.03342 0.03419 0.03419 = 0.01748 0.00000 0.00000 0.01709 MG3 2 1.000000 1.000000 0.502259 10.19543 0.02653 0.02653 = 0.05629 0.00000 0.00000 0.01327 NI3 4 1.000000 1.000000 0.502259 10.01004 0.02653 0.02653 = 0.05629 0.00000 0.00000 0.01327 O1 1 0.660909 0.499034 0.424676 11.00000 0.03347 0.03503 = 0.01978 0.01389 0.01180 0.01704 O2 1 0.143227 0.487653 0.608990 11.00000 0.04687 0.05642 = 0.02690 0.00841 -0.02020 0.03076 O3 1 0.856600 0.518597 -0.251596 11.00000 0.03793 0.02121 = 0.03031 -0.01659 0.00673 0.00423 OW1 1 0.866324 0.808247 0.338221 21.00000 0.05476 OW2 1 0.860354 0.802155 0.177094 31.00000 0.04122 HKLF 4 REM BASMOM in P6(3) REM wR2 = 0.1583, GooF = S = 1.083, Restrained GooF = 1.082 for all data REM R1 = 0.0527 for 544 Fo > 4sig(Fo) and 0.0561 for all 605 data REM 57 parameters refined using 1 restraints END WGHT 0.1221 0.0000 REM Highest difference peak 2.193, deepest hole -1.317, 1-sigma level 0.299 Q1 1 0.9712 0.5511 -0.1846 11.00000 0.05 1.04 Q2 1 0.5143 0.3939 0.4267 11.00000 0.05 1.01 Q3 1 0.0204 0.4417 0.5401 11.00000 0.05 0.96 Q4 1 0.7807 0.8982 0.2094 11.00000 0.05 0.93 Q5 1 0.5820 0.3740 0.3285 11.00000 0.05 0.89 Q6 1 0.7740 0.4194 0.5070 11.00000 0.05 0.88 Q7 1 1.0000 1.0000 0.3477 10.33333 0.05 0.88 Q8 1 0.8824 0.7825 0.1433 11.00000 0.05 0.87 Q9 1 0.9602 0.4471 -0.3345 11.00000 0.05 0.84 Q10 1 0.9098 0.9136 0.4297 11.00000 0.05 0.83 Q11 1 0.3889 0.4865 0.2751 11.00000 0.05 0.81 Q12 1 1.0339 0.7629 0.4277 11.00000 0.05 0.81 Q13 1 0.4903 0.4479 0.5372 11.00000 0.05 0.81 Q14 1 0.5933 0.5148 0.4278 11.00000 0.05 0.80 Q15 1 0.2847 0.5741 0.4301 11.00000 0.05 0.79 Q16 1 0.0353 0.5442 0.6836 11.00000 0.05 0.78 Q17 1 0.3841 0.4839 0.5803 11.00000 0.05 0.77 Q18 1 0.5760 0.6338 0.4291 11.00000 0.05 0.75 Q19 1 0.6667 0.3333 -0.0078 10.33333 0.05 0.75 Q20 1 0.1183 0.5800 0.5689 11.00000 0.05 0.74 ; _shelx_res_checksum 88233 _shelx_hkl_file ; 0 0 -9 3.74 6.22 0 0 -8 827.87 48.90 0 0 -8 775.31 45.73 0 0 -7 6.48 9.34 0 0 -7 1.74 6.09 0 0 -7 1.28 7.96 0 0 -6 6863.01 329.00 0 0 -6 6870.61 329.93 0 0 -5 1.47 8.51 0 0 -4 6970.54 333.44 0 0 -3 -0.91 5.16 0 0 -2 7083.20 334.99 0 0 -1 2.70 2.78 -1 0 -9 63.11 8.83 1 0 -9 52.42 8.30 0 -1 -9 48.52 8.18 0 -1 -8 57.39 9.97 1 -1 -8 65.89 12.26 0 -1 -8 84.45 13.45 -1 0 -8 64.02 11.36 1 0 -8 63.85 12.03 -1 1 -8 67.90 11.60 0 1 -8 64.80 10.65 -1 1 -8 71.89 12.44 -1 0 -8 79.11 13.10 0 1 -7 75.87 12.05 -1 1 -7 86.88 13.79 -1 0 -7 84.42 13.98 1 -1 -7 73.10 9.95 0 -1 -7 72.93 12.84 1 0 -7 66.72 10.55 0 -1 -7 93.11 12.34 -1 0 -7 80.12 13.44 0 -1 -7 64.70 13.17 1 0 -7 82.02 13.29 -1 0 -7 75.70 12.55 1 -1 -7 65.22 10.85 -1 1 -7 82.33 13.43 -1 1 -6 1369.48 73.47 0 -1 -6 1399.52 73.84 0 1 -6 1363.37 73.23 1 -1 -6 1325.07 71.25 -1 0 -6 1439.87 74.24 -1 1 -6 1404.58 74.81 0 1 -6 1292.53 72.55 0 1 -6 1308.66 73.17 0 1 -6 1313.63 71.80 1 0 -6 1243.92 70.88 0 -1 -6 1353.11 73.37 -1 1 -6 1410.59 73.95 -1 0 -6 1468.49 75.31 -1 0 -6 1386.82 73.76 1 -1 -6 1327.85 71.78 1 -1 -5 0.94 7.85 -1 0 -5 2.53 6.03 -1 1 -5 7.89 5.62 -1 1 -5 1.58 6.95 -1 1 -5 -1.01 6.21 0 1 -5 0.49 7.56 -1 1 -5 2.09 8.27 1 -1 -5 4.11 6.37 0 -1 -4 802.68 49.17 -1 0 -4 773.61 47.02 -1 0 -3 467.12 33.00 -1 1 -3 451.85 28.66 0 -1 -3 431.75 31.99 1 0 -2 606.43 31.87 0 -1 -2 597.25 36.56 1 -1 -2 565.39 35.31 1 0 -1 27.06 5.60 0 -1 0 3221.48 151.34 1 0 0 3097.65 151.96 1 0 1 26.18 5.56 1 0 2 579.20 31.14 -2 1 -9 32.59 7.13 2 -1 -9 28.89 6.37 -1 -1 -9 28.87 6.33 1 -2 -9 36.24 6.81 -1 -1 -8 518.93 33.90 1 1 -8 492.59 32.85 1 -2 -8 525.82 33.99 2 -1 -8 496.39 32.89 -1 -1 -8 486.91 33.07 -2 1 -8 502.07 34.07 -1 2 -8 500.15 33.54 -2 1 -8 529.71 34.59 -1 -1 -8 537.82 33.57 -2 1 -7 48.40 11.49 -1 2 -7 43.34 11.83 1 1 -7 54.62 9.90 1 -2 -7 44.81 9.64 -2 1 -7 50.97 12.09 1 -2 -7 47.31 8.99 -1 -1 -7 44.54 11.40 1 1 -7 55.23 11.63 -1 -1 -7 53.15 11.81 -2 1 -7 50.93 13.62 -1 -1 -7 66.75 11.96 1 1 -6 19.22 9.07 -2 1 -6 34.45 11.00 -1 2 -6 23.39 10.14 -2 1 -6 26.54 10.57 1 1 -6 48.22 9.00 -1 2 -6 6.23 10.00 -1 -1 -6 21.46 9.72 -2 1 -6 18.09 9.28 2 -1 -6 44.40 9.78 -2 1 -5 34.71 8.16 2 -1 -5 22.29 8.16 2 -1 -5 30.01 7.81 1 -2 -5 26.93 8.88 -1 -1 -5 46.69 13.92 -2 1 -5 42.00 9.49 -1 2 -5 38.59 8.96 -1 2 -5 33.65 9.24 -1 -1 -4 701.25 49.13 -2 1 -4 608.61 44.82 1 -2 -4 648.76 47.41 1 1 -3 426.38 27.61 2 -1 -3 398.12 26.54 1 -2 -3 412.49 33.40 -1 -1 -3 495.59 36.69 1 1 -2 2153.39 110.01 1 -2 -2 2238.01 114.74 1 -2 -1 51.39 11.78 1 1 -1 49.05 9.13 1 1 0 270.00 20.62 1 1 1 38.95 9.09 1 1 2 2415.88 121.33 2 -1 3 305.53 19.83 2 0 -9 12.94 4.87 -2 0 -9 18.81 6.53 0 -2 -9 24.58 5.40 -2 2 -9 24.14 6.72 0 -2 -8 1587.80 84.68 0 -2 -8 1711.30 85.95 0 2 -8 1568.24 86.01 2 0 -8 1624.56 84.88 0 2 -8 1587.75 84.99 -2 0 -8 1687.96 87.73 -2 0 -8 1597.93 85.69 -2 2 -8 1745.46 87.93 -2 2 -8 1655.04 87.07 0 -2 -8 1606.40 84.69 -2 2 -7 8.25 9.36 0 2 -7 2.67 8.73 0 -2 -7 6.66 8.44 -2 0 -7 8.75 9.09 -2 2 -7 5.38 10.20 0 -2 -7 9.75 8.21 -2 0 -7 10.21 9.00 0 2 -7 1.31 8.16 2 0 -7 3.74 7.75 -2 0 -7 19.56 11.14 0 2 -7 1.38 10.75 0 2 -6 1869.34 100.55 0 2 -6 1841.77 100.25 -2 0 -6 2021.43 100.91 2 0 -6 1874.68 98.00 0 2 -6 1934.65 100.78 2 0 -6 1932.35 100.45 2 -2 -6 1981.41 100.45 -2 2 -6 2062.93 103.35 -2 0 -6 2139.20 103.06 -2 0 -6 2029.51 103.66 2 0 -6 1724.65 98.06 -2 2 -6 1941.46 101.76 2 0 -5 253.28 20.32 0 -2 -5 336.80 33.71 -2 2 -5 317.33 23.59 -2 0 -5 301.02 21.43 2 0 -5 289.41 21.67 -2 0 -5 264.53 29.65 -2 0 -5 277.70 21.81 2 0 -5 295.15 21.82 -2 2 -5 319.81 23.47 -2 2 -5 303.55 22.35 0 2 -5 303.92 22.16 2 -2 -5 305.16 21.86 0 2 -5 271.83 21.23 0 2 -5 278.34 22.42 0 -2 -4 5207.23 276.35 -2 0 -4 5779.72 279.86 0 -2 -3 619.42 42.06 0 2 -3 542.58 34.44 2 0 -3 567.05 34.15 2 0 -3 568.23 34.49 2 0 -2 9999.00 474.72 0 -2 -1 97.21 12.99 2 0 -1 96.71 12.14 0 -2 0 8475.34 402.46 2 0 0 8484.93 403.75 2 0 1 81.92 11.76 0 -2 1 88.37 9.64 2 0 2 9833.56 466.84 2 0 3 558.28 33.96 1 -3 -9 6.82 4.02 3 -2 -9 4.68 3.96 -3 2 -9 -0.34 5.47 -2 -1 -9 3.31 4.80 -1 3 -8 0.57 8.08 3 -2 -8 9.21 7.00 -2 -1 -8 5.82 8.61 2 1 -8 1.29 5.97 -2 -1 -8 3.02 7.42 1 -3 -8 -5.02 7.06 -3 2 -8 -1.97 9.67 -2 -1 -8 5.54 6.36 1 -3 -7 35.96 8.99 1 -3 -7 28.72 8.53 -2 -1 -7 37.70 10.94 2 1 -7 46.26 13.43 2 1 -7 26.72 8.73 -1 3 -7 24.97 10.33 -2 -1 -7 28.14 9.39 -3 2 -7 29.06 10.35 -2 -1 -7 36.58 13.02 -1 3 -7 32.59 11.25 -1 3 -6 292.25 25.91 2 1 -6 313.69 25.99 -3 2 -6 341.05 26.95 -1 3 -6 316.57 25.04 -1 3 -6 297.44 24.49 2 1 -6 329.84 23.25 -2 -1 -6 304.15 23.53 -2 -1 -6 332.46 26.57 2 1 -6 298.95 23.55 3 -2 -6 277.49 23.24 -3 2 -6 301.48 25.53 -3 2 -5 1026.78 55.36 -1 3 -5 1000.22 54.72 -1 3 -5 923.80 54.01 3 -2 -5 912.34 52.50 -3 2 -5 955.29 54.32 2 1 -5 953.38 53.40 -2 -1 -5 973.93 71.94 -1 3 -5 928.02 53.24 2 1 -5 969.13 54.21 -1 3 -5 881.28 51.18 2 1 -5 939.29 52.90 1 -3 -4 86.30 18.70 -2 -1 -4 88.14 19.63 -1 3 -3 472.71 32.11 1 -3 -3 484.62 39.92 2 1 -3 504.08 34.85 2 1 -2 101.78 13.86 2 1 -1 1159.48 66.74 1 -3 -1 1196.77 68.78 2 1 0 1746.44 95.34 1 -3 0 1819.55 96.65 2 1 1 1166.63 66.38 2 1 2 117.52 14.45 2 -3 -9 71.57 8.09 3 -1 -9 70.66 6.81 -3 1 -9 81.47 9.46 -1 -2 -8 191.41 17.25 -1 -2 -8 230.25 19.43 -3 1 -8 253.22 21.40 1 2 -8 210.84 17.87 3 -1 -8 234.14 17.77 -1 -2 -8 233.18 20.26 2 -3 -8 212.29 18.99 -2 3 -8 233.24 20.60 2 -3 -7 256.83 20.10 -1 -2 -7 306.29 26.02 -1 -2 -7 300.34 23.12 -1 -2 -7 327.77 25.97 -2 3 -7 345.06 27.31 1 2 -7 258.56 21.84 1 2 -7 303.60 25.51 -3 1 -7 284.13 23.83 1 2 -7 250.77 21.77 -3 1 -7 324.53 26.16 -2 3 -6 546.80 35.97 1 2 -6 443.59 31.44 1 2 -6 431.52 31.08 -3 1 -6 525.70 33.56 2 -3 -6 508.68 33.17 3 -1 -6 532.12 33.58 3 -1 -6 468.47 31.92 -2 3 -6 400.44 29.25 -3 1 -6 545.24 36.10 1 2 -6 465.98 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37.05 14.56 8 -2 0 10.62 6.40 8 -2 1 38.19 14.74 8 -2 2 54.44 14.80 1 7 -6 339.90 21.45 -7 8 -6 413.44 22.44 7 -8 -5 5.18 4.52 8 -1 -5 2.55 4.67 1 7 -5 -3.74 6.38 7 -8 -4 414.46 24.44 1 7 -4 374.16 27.61 8 -1 -4 374.86 24.91 7 -8 -3 12.92 5.56 1 7 -3 8.95 9.95 1 7 -3 3.97 8.14 8 -1 -3 3.50 6.05 8 -1 -3 7.18 5.02 1 7 -2 317.88 28.94 8 -1 -2 394.44 24.85 7 -8 -2 358.40 22.58 1 7 -2 393.60 26.30 8 -1 -2 356.04 24.07 8 -1 -2 329.58 23.52 8 -1 -1 -0.45 5.79 8 -1 -1 1.89 9.37 8 -1 -1 4.78 5.54 8 -1 0 1170.05 82.32 8 -1 0 1172.79 60.25 8 -1 0 1105.64 59.59 8 -1 1 1.25 5.65 8 -1 1 1.77 8.80 0 -8 -6 2.62 1.81 8 -8 -5 41.86 5.63 8 0 -5 28.62 5.65 8 -8 -4 0.30 4.61 8 0 -4 1.99 5.18 8 -8 -3 80.19 9.29 0 8 -3 100.97 12.21 8 0 -3 78.41 10.28 8 0 -2 15.26 7.03 8 -8 -2 5.14 5.28 0 8 -2 4.04 7.81 8 0 -2 9.09 6.22 8 0 -2 7.41 3.75 8 0 -1 14.62 6.12 8 0 -1 23.65 7.23 0 8 -1 20.92 7.79 8 0 -1 15.43 4.32 8 0 0 11.19 6.21 8 0 0 8.16 3.91 8 0 1 12.78 5.95 8 0 1 7.57 3.93 8 0 2 3.49 3.52 8 0 6 -0.11 1.79 9 -8 -5 31.68 3.99 8 1 -5 33.20 4.57 9 -8 -4 478.47 26.89 8 1 -4 517.64 28.12 9 -8 -3 69.78 7.96 8 1 -3 68.14 8.73 8 1 -3 75.83 9.17 8 1 -2 1118.86 49.84 8 1 -2 673.33 49.49 9 -8 -2 1003.82 47.71 -1 9 -2 814.84 48.19 8 1 -2 879.85 47.67 8 1 -1 57.84 9.26 8 1 -1 35.92 8.34 -1 9 -1 50.68 8.51 9 -8 -1 39.62 6.14 8 1 0 458.32 25.67 9 -8 0 340.57 22.17 8 1 1 37.64 7.23 9 -8 1 34.98 5.48 8 1 2 865.31 40.21 9 -8 2 650.49 37.31 8 1 3 55.12 6.91 9 -8 3 41.86 4.87 9 -7 -5 601.88 33.00 7 2 -5 659.78 34.41 9 -7 -4 259.64 17.55 7 2 -4 269.86 19.30 9 -7 -3 305.73 19.83 7 2 -3 313.28 21.25 7 2 -2 223.74 21.45 7 2 -2 251.60 18.87 9 -7 -2 267.32 18.11 -2 9 -1 660.58 39.97 9 -7 -1 793.62 40.51 9 -7 0 279.69 18.94 7 2 1 740.60 39.53 9 -7 1 681.38 38.35 7 2 2 195.18 15.11 9 -6 -6 155.12 9.83 -6 -3 -5 13.07 4.71 6 3 -5 12.97 4.94 6 3 -5 16.19 5.88 6 3 -5 10.75 4.38 6 3 -4 140.72 17.73 9 -6 -4 228.36 15.78 6 3 -4 185.83 14.90 6 3 -4 202.61 16.35 6 3 -4 149.88 13.87 6 3 -3 31.03 10.26 6 3 -3 34.93 7.60 6 3 -3 40.99 9.48 6 3 -3 32.60 8.37 9 -6 -3 38.85 7.66 6 3 -2 136.47 17.06 6 3 -2 124.28 13.66 6 3 -2 119.96 12.64 6 3 -2 135.96 14.28 9 -6 -2 168.34 14.25 6 3 -1 27.54 7.80 6 3 -1 23.71 6.40 6 3 -1 18.23 7.01 9 -6 -1 15.97 6.81 6 3 0 812.98 42.87 9 -6 0 809.58 42.60 6 3 1 13.16 5.68 6 3 2 106.93 10.67 -5 -4 -6 137.50 10.37 9 -5 -6 146.75 9.65 5 4 -6 146.32 10.53 9 -5 -5 454.17 25.27 5 4 -5 441.57 25.14 5 4 -5 408.30 25.90 5 4 -4 314.44 22.03 5 4 -4 368.68 24.72 -4 9 -4 364.36 24.50 5 4 -3 1595.18 85.67 5 4 -3 1613.51 85.46 5 4 -3 1769.57 87.76 9 -5 -3 1741.58 86.00 -4 9 -3 1701.81 87.21 5 4 -2 233.45 18.70 5 4 -2 260.52 19.48 9 -5 -2 280.80 20.09 -4 9 -2 257.42 19.90 5 4 -1 1232.80 62.61 5 4 -1 1203.61 61.58 9 -5 -1 1205.57 62.09 -4 9 -1 1020.97 61.15 5 4 0 573.50 34.33 9 -5 0 526.93 51.22 9 -5 0 596.77 34.90 5 4 1 960.67 51.07 5 4 2 187.24 14.49 -4 -5 -6 8.84 3.45 4 5 -6 8.55 3.38 4 5 -6 7.59 3.85 -4 -5 -5 18.84 4.33 9 -4 -5 10.89 4.34 4 5 -5 18.41 6.35 -5 9 -5 19.73 6.47 -4 -5 -4 40.69 6.37 4 5 -4 54.36 7.59 4 5 -4 58.02 10.03 4 5 -4 52.96 12.80 4 5 -4 60.19 9.86 -5 9 -4 67.12 10.39 4 5 -3 304.59 28.46 4 5 -3 379.50 25.08 4 5 -3 326.65 22.38 -5 9 -3 363.57 24.80 4 5 -2 137.68 17.89 4 5 -2 158.08 15.38 -5 9 -2 132.81 13.95 4 5 -1 49.70 8.15 4 5 -1 65.34 10.02 -5 9 -1 48.13 8.99 4 5 0 17.98 6.28 9 -4 0 15.11 11.99 4 5 1 37.52 6.69 4 5 2 95.60 9.21 4 5 3 215.11 14.20 3 6 -5 635.98 36.02 -3 -6 -5 585.03 33.81 3 6 -4 337.23 23.17 -6 9 -4 341.94 23.41 3 6 -3 637.93 43.76 3 6 -3 731.09 39.64 9 -3 -3 642.02 36.00 -6 9 -3 695.94 38.81 3 6 -2 551.14 38.77 3 6 -2 602.46 35.37 9 -3 -2 528.26 32.70 -6 9 -2 539.01 33.99 9 -3 -1 972.77 53.46 3 6 -1 1096.40 56.01 9 -3 -1 1067.72 54.90 -6 9 -1 952.07 55.08 9 -3 0 88.52 10.03 9 -3 0 122.10 11.88 9 -3 1 842.42 44.77 9 -3 2 410.51 24.46 2 7 -5 313.00 20.25 -7 9 -5 351.18 19.89 2 7 -4 7.54 6.47 9 -2 -4 7.46 4.18 2 7 -3 29.01 9.95 9 -2 -3 12.87 5.52 -7 9 -3 29.76 7.97 9 -2 -2 5.17 4.92 2 7 -2 5.97 8.60 9 -2 -2 8.73 5.76 -7 9 -2 6.84 6.68 9 -2 -1 421.63 26.37 9 -2 -1 449.46 26.63 -7 9 -1 411.28 27.75 9 -2 0 83.76 9.74 9 -2 0 85.22 9.66 9 -2 1 383.46 24.33 9 -2 1 408.41 24.62 9 -2 2 7.84 4.73 1 8 -5 155.77 12.11 -8 9 -5 244.10 13.15 9 -1 -4 144.12 10.31 -8 9 -4 112.98 11.08 1 8 -3 113.87 12.16 9 -1 -3 109.38 10.15 -8 9 -3 103.89 11.60 9 -1 -2 137.73 11.68 1 8 -2 148.98 13.98 -8 9 -2 152.80 14.07 9 -1 -1 491.91 27.20 1 8 -1 537.53 29.11 9 -1 -1 415.77 24.82 -8 9 -1 428.15 27.22 9 -1 0 187.97 14.81 9 -1 0 160.03 12.55 9 -1 1 459.40 25.39 9 -1 1 364.12 22.83 9 -1 2 121.45 10.50 9 -1 2 89.33 8.34 9 -1 3 99.62 9.28 9 -1 4 131.09 10.05 9 -1 5 224.17 13.36 9 0 -4 74.73 6.83 -9 9 -4 88.66 7.54 9 0 -3 166.78 11.43 -9 9 -3 141.56 11.69 0 9 -2 219.28 16.43 -9 9 -2 228.61 16.45 9 0 -1 227.63 16.37 0 9 -1 212.23 16.43 9 0 0 14.34 5.60 0 9 0 6.98 5.26 9 0 1 216.71 15.34 9 0 2 219.45 14.89 9 0 3 149.82 10.75 9 0 4 78.50 6.62 9 1 -3 100.79 7.66 -10 9 -3 76.03 6.80 9 1 -2 25.06 4.51 -10 9 -2 5.91 3.29 9 1 -1 64.35 6.91 9 1 0 80.73 8.07 9 1 1 66.38 7.06 9 1 2 17.78 3.99 9 1 3 118.48 8.44 10 -8 -4 20.72 3.02 -10 8 -4 27.43 4.22 10 -8 -3 57.17 5.78 10 -8 -2 77.79 7.31 8 2 -1 29.01 7.12 10 -8 -1 33.00 5.02 8 2 0 0.39 4.56 10 -8 0 1.19 3.01 10 -8 1 31.31 4.70 8 2 2 77.30 7.28 10 -8 2 54.62 5.55 8 2 3 46.49 5.36 10 -8 3 38.19 3.73 8 2 4 22.91 3.20 10 -7 -4 7.42 3.49 7 3 -4 5.39 3.44 7 3 -4 4.70 3.89 10 -7 -3 1.91 3.74 7 3 -3 -4.75 5.95 7 3 -3 0.29 4.42 7 3 -3 5.19 4.21 7 3 -2 25.17 8.35 7 3 -2 31.17 6.30 10 -7 -2 41.58 6.16 7 3 -1 95.62 12.52 7 3 -1 124.42 11.35 10 -7 -1 97.77 9.63 7 3 0 12.09 5.31 10 -7 0 12.10 4.96 7 3 1 108.84 10.05 10 -7 1 96.39 8.73 7 3 2 32.60 5.70 10 -7 2 31.42 4.97 7 3 3 2.49 3.17 10 -7 3 3.06 2.88 7 3 4 5.41 2.50 10 -7 4 3.19 2.14 6 4 -5 66.31 6.34 10 -6 -4 19.07 4.51 6 4 -4 9.24 3.98 6 4 -4 16.97 5.10 6 4 -4 10.34 4.06 6 4 -3 250.11 23.99 6 4 -3 295.83 19.29 6 4 -2 3.79 7.05 6 4 -2 0.61 4.93 6 4 -2 -1.48 5.58 10 -6 -2 5.58 5.13 6 4 -1 157.39 13.01 6 4 -1 147.15 12.54 6 4 -1 135.99 12.88 10 -6 -1 179.94 13.66 6 4 -1 146.69 16.43 6 4 0 89.24 9.90 6 4 0 81.15 9.03 10 -6 0 101.57 10.03 6 4 1 151.76 12.24 6 4 1 129.51 11.10 10 -6 1 167.39 12.53 6 4 2 5.94 3.74 6 4 2 1.19 3.25 10 -6 2 -1.39 4.19 6 4 3 223.48 14.28 10 -6 5 39.76 3.82 10 -5 -5 6.08 2.34 5 5 -5 11.21 3.30 10 -5 -4 62.03 6.86 5 5 -4 63.70 8.20 5 5 -4 67.64 7.98 5 5 -3 31.62 8.97 5 5 -3 25.27 6.68 5 5 -3 25.14 6.84 10 -5 -3 26.52 5.97 5 5 -2 21.42 8.53 5 5 -2 26.29 7.11 5 5 -2 26.06 5.86 10 -5 -2 31.45 6.73 5 5 -1 23.52 6.63 10 -5 -1 22.77 6.74 5 5 0 518.35 29.62 10 -5 0 581.75 30.70 5 5 1 23.78 5.03 10 -5 1 27.57 6.56 4 6 -5 148.75 10.68 4 6 -5 138.02 10.49 10 -4 -4 9.65 3.60 4 6 -4 16.17 5.49 4 6 -4 10.53 5.27 -6 10 -4 12.07 4.52 4 6 -3 78.62 9.82 4 6 -3 56.24 11.29 -6 10 -3 61.90 8.23 4 6 -2 5.25 7.02 4 6 -2 8.54 6.47 10 -4 -2 3.19 4.93 -6 10 -2 -5.88 5.50 4 6 -1 280.38 24.60 4 6 -1 331.53 22.31 10 -4 -1 328.26 21.28 4 6 0 85.50 9.74 10 -4 0 90.78 10.08 10 -4 1 300.21 20.11 10 -4 2 4.21 4.97 10 -4 5 178.86 10.97 -7 10 -4 221.76 14.47 3 7 -3 68.94 9.09 3 7 -3 48.18 10.18 -7 10 -3 66.85 8.05 10 -3 -2 394.53 22.80 -7 10 -2 351.62 23.30 3 7 -1 2.34 7.00 3 7 -1 1.52 6.15 10 -3 -1 0.60 4.33 3 7 0 468.32 25.85 10 -3 0 450.32 24.79 10 -3 1 0.88 3.15 10 -3 1 -0.29 4.16 10 -3 2 300.71 18.84 10 -3 2 394.71 20.87 10 -3 3 42.65 4.97 10 -3 3 58.56 6.51 10 -3 4 225.38 13.39 2 8 -4 27.75 4.72 2 8 -4 21.68 4.43 -8 10 -4 18.18 3.48 2 8 -3 60.89 7.58 10 -2 -3 36.14 4.51 -8 10 -3 49.23 6.19 2 8 -2 96.91 10.34 10 -2 -2 89.93 7.79 -8 10 -2 70.50 8.03 10 -2 -1 25.15 4.86 10 -2 -1 22.38 4.32 2 8 0 8.83 4.95 10 -2 0 13.05 4.57 10 -2 0 8.20 3.63 10 -2 1 29.22 5.38 10 -2 1 17.50 4.21 10 -2 2 80.37 7.50 10 -2 2 70.61 6.70 10 -2 3 42.09 4.85 1 9 -3 13.73 3.35 1 9 -2 722.02 38.20 10 -1 -2 730.72 37.05 1 9 -1 2.07 4.34 10 -1 0 509.86 28.98 1 9 0 555.38 29.94 10 -1 1 4.33 3.69 1 9 1 4.28 3.91 10 -1 2 773.98 39.48 10 -1 3 12.87 2.80 10 0 -1 8.32 2.69 10 0 0 75.05 6.57 10 0 1 8.15 2.80 10 0 2 7.42 2.30 9 2 1 56.70 4.97 8 3 -2 258.72 14.83 8 3 -1 1.60 2.78 8 3 0 194.40 10.89 11 -8 0 129.37 9.15 8 3 1 1.24 2.62 11 -8 1 2.17 1.60 8 3 2 257.83 14.69 11 -7 -3 190.61 11.23 11 -7 -2 170.66 10.55 7 4 -2 154.01 10.56 7 4 -1 338.06 18.47 11 -7 -1 297.23 18.09 7 4 0 2.94 3.05 11 -7 0 9.08 2.98 7 4 1 322.34 18.04 11 -7 1 311.11 17.66 11 -7 2 165.06 10.12 11 -7 3 146.52 8.81 11 -6 -3 1.11 2.43 6 5 -3 0.27 2.33 6 5 -2 112.57 9.23 11 -6 -2 163.35 10.25 6 5 -1 13.05 3.59 11 -6 -1 15.74 4.28 6 5 0 16.59 4.18 11 -6 0 39.06 5.41 6 5 1 11.43 3.13 11 -6 1 16.03 3.83 11 -6 2 151.90 10.25 11 -6 3 3.41 2.18 11 -5 -3 201.41 11.48 5 6 -3 166.22 11.64 5 6 -3 168.14 11.66 5 6 -2 47.64 6.25 5 6 -2 42.35 5.64 5 6 -1 427.27 27.83 5 6 -1 350.34 22.40 5 6 0 169.92 15.64 5 6 0 196.54 13.23 5 6 1 438.40 24.42 5 6 2 44.04 5.06 11 -4 -3 3.65 2.00 4 7 -3 7.47 2.88 4 7 -3 4.94 3.05 4 7 -2 3.38 3.71 4 7 -2 5.32 3.38 4 7 -1 7.36 4.12 4 7 -1 8.56 3.50 11 -4 -1 14.63 3.84 4 7 0 92.37 8.71 11 -4 0 99.76 8.43 4 7 1 14.38 4.18 11 -4 1 9.11 3.82 4 7 2 1.79 2.94 11 -4 2 0.80 2.67 11 -4 3 5.78 2.24 3 8 -2 33.95 4.55 3 8 -1 135.60 10.55 3 8 0 63.10 6.72 11 -3 0 44.66 4.82 3 8 1 130.04 10.04 3 8 2 35.67 4.51 2 9 -1 8.69 2.92 2 9 0 26.97 4.07 0 0 0 0.00 0.00 TITL BASMOM in P6(3) REM P6(3) (#173 in standard setting) CELL 1.54184 9.365330 9.365330 7.615396 90.0000 90.0000 120.0000 ZERR 2.00 0.000409 0.000409 0.000316 0.0000 0.0000 0.0000 LATT -1 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -x,-y, z+1/2 SYMM y,-x+y, z+1/2 SYMM x-y, x, z+1/2 SFAC H O Mg Fe Ni Te UNIT 16.00 26.00 1.00 2.00 2.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 11049 # start Validation Reply Form _vrf_PLAT213_keystoneite_p63 ; PROBLEM: Atom O2 has ADP max/min Ratio ..... 4.1 oblate RESPONSE: Apex position in framework, experiences distortion. ; _vrf_PLAT915_keystoneite_p63 ; PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 42 % RESPONSE: Small, irregular crystal meant that Cu radiation was used. ; _vrf_PLAT971_keystoneite_p63 ; PROBLEM: Check Calcd Resid. Dens. 0.29A From Ni1 2.77 eA-3 RESPONSE: Crystallographic ripple near framework heavy atom sites. ; # end Validation Reply Form