XRD 12 ID = 20017

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data_IM-18_idealized_model _space_group_crystal_system monoclinic _space_group_IT_number 10 _space_group_name_H-M_alt 'P121/m1' _space_group_name_Hall '-P_2yb' _symmetry_space_group_name_H-M 'P121/m1' _symmetry_space_group_name_Hall '-P_2yb' _symmetry_Int_Tables_number 11 _cell_length_a 10.5089(5) _cell_length_b 14.9425(5) _cell_length_c 17.7775(7) _cell_angle_alpha 90.0 _cell_angle_beta 107.323(4) _cell_angle_gamma 90.0 _cell_volume 2664.96(19) loop_ _space_group_symop_operation_xyz 'x, y, z ' '-x, y+1/2, -z ' 'x, -y+1/2, z ' '-x, -y, -z ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1a Si 4 0.6012(3) 0.14579(16) 0.88806(14) 0.323(14) 0.87(5) Si1a Ge 4 0.6012(3) 0.14579(16) 0.88806(14) 0.177(14) 0.87(5) Si2a Si 4 0.6791(2) 0.14257(16) 0.06758(15) 0.367(14) 0.87(5) Si2a Ge 4 0.6791(2) 0.14257(16) 0.06758(15) 0.133(14) 0.87(5) Si3a Si 4 0.3026(2) 0.14911(15) 0.88255(13) 0.120(15) 0.87(5) Si3a Ge 4 0.3026(2) 0.14911(15) 0.88255(13) 0.380(15) 0.87(5) Si4a Si 4 0.8378(2) 0.02082(17) 0.20176(14) 0.5 0.87(5) Si5a Si 4 0.6399(2) 0.02289(17) 0.30398(14) 0.5 0.87(5) Si6a Si 4 0.6098(2) 0.14492(16) 0.43509(14) 0.429(15) 0.87(5) Si6a Ge 4 0.6098(2) 0.14492(16) 0.43509(14) 0.071(15) 0.87(5) Si7a Si 4 0.7012(2) 0.14801(16) 0.61555(13) 0.305(14) 0.87(5) Si7a Ge 4 0.7012(2) 0.14801(16) 0.61555(13) 0.195(14) 0.87(5) Si8a Si 4 0.4005(2) 0.14536(17) 0.60994(14) 0.216(15) 0.87(5) Si8a Ge 4 0.4005(2) 0.14536(17) 0.60994(14) 0.284(15) 0.87(5) Si9a Si 4 0.3220(2) 0.14223(16) 0.43247(14) 0.311(14) 0.87(5) Si9a Ge 4 0.3220(2) 0.14223(16) 0.43247(14) 0.189(14) 0.87(5) Si10a Si 4 0.1551(2) 0.02086(17) 0.29593(14) 0.5 0.87(5) Si11a Si 4 0.3481(2) 0.02243(17) 0.19257(13) 0.5 0.87(5) Si12a Si 4 0.3934(2) 0.14604(16) 0.06606(14) 0.5 0.87(5) O1a O 4 0.4460(3) 0.1267(3) 0.8734(2) 0.5 1.26(15) O2a O 2 0.6223(6) 0.25 0.8693(4) 0.5 1.26(15) O3a O 4 0.6800(4) 0.1236(3) 0.97854(16) 0.5 1.26(15) O4a O 2 0.6921(6) 0.25 0.0844(4) 0.5 1.26(15) O5a O 4 0.5409(3) 0.1071(3) 0.0778(2) 0.5 1.26(15) O6a O 4 0.8017(4) 0.0909(2) 0.1295(2) 0.5 1.26(15) O7a O 4 0.8020(4) 0.9221(2) 0.1670(2) 0.5 1.26(15) O8a O 4 0.7450(3) 0.0423(3) 0.25651(18) 0.5 1.26(15) O9a O 4 0.4919(3) 0.0466(3) 0.2506(2) 0.5 1.26(15) O10a O 4 0.6767(4) 0.0863(2) 0.38087(18) 0.5 1.26(15) O11a O 2 0.6007(7) 0.25 0.4085(4) 0.5 1.26(15) O12a O 4 0.4626(3) 0.1065(3) 0.4259(2) 0.5 1.26(15) O13a O 4 0.6996(4) 0.1366(3) 0.52550(16) 0.5 1.26(15) O14a O 4 0.8032(4) 0.0776(2) 0.6691(2) 0.5 1.26(15) O15a O 2 0.7431(7) 0.25 0.6451(4) 0.5 1.26(15) O16a O 4 0.5549(3) 0.1269(3) 0.6208(2) 0.5 1.26(15) O17a O 4 0.3527(4) 0.0813(2) 0.6700(2) 0.5 1.26(15) O18a O 2 0.3802(6) 0.25 0.6289(4) 0.5 1.26(15) O19a O 4 0.3154(4) 0.1226(3) 0.52045(16) 0.5 1.26(15) O20a O 2 0.3109(7) 0.25 0.4162(4) 0.5 1.26(15) O21a O 4 0.2008(4) 0.0917(2) 0.3683(2) 0.5 1.26(15) O22a O 4 -0.0052(3) 0.0273(3) 0.2526(3) 0.5 1.26(15) O23a O 4 0.2349(3) 0.0426(3) 0.23412(18) 0.5 1.26(15) O24a O 4 0.3452(4) 0.9179(2) 0.1691(2) 0.5 1.26(15) O25a O 4 0.3199(4) 0.0843(2) 0.11487(18) 0.5 1.26(15) O26a O 2 0.4017(7) 0.25 0.0964(4) 0.5 1.26(15) O27a O 4 0.3106(4) 0.1419(3) 0.97405(16) 0.5 1.26(15) O28a O 2 0.2587(7) 0.25 0.8507(4) 0.5 1.26(15) F1 F 2 0.50(2) 0.75 0.50(2) 0.297(7) 3 F2 F 2 0.50(2) 0.75 1.00(2) 0.297(7) 3 N11 N 2 0.9590(14) 0.25 0.39047(18) 0.370(3) 3.5 N12 N 2 1.040(2) 0.25 0.62743(16) 0.370(3) 3.5 C11 C 4 0.9727(8) 0.32937(17) 0.43016(14) 0.429(4) 3.5 C12 C 4 1.0009(9) 0.33152(17) 0.50820(15) 0.429(4) 3.5 C13 C 2 1.0133(8) 0.25 0.54952(15) 0.370(3) 3.5 C14 C 4 1.0709(9) 0.1668(3) 0.6685(2) 0.555(5) 3.5 N31 N 2 -0.0410(14) 0.75 -0.10953(18) 0.370(3) 3.5 N32 N 2 0.040(2) 0.75 0.12743(16) 0.370(3) 3.5 C31 C 4 -0.0273(8) 0.82937(17) -0.06984(14) 0.429(4) 3.5 C32 C 4 0.0009(9) 0.83152(17) 0.00820(15) 0.429(4) 3.5 C33 C 2 0.0133(8) 0.75 0.04952(15) 0.370(3) 3.5 C34 C 4 0.0708(9) 0.6668(3) 0.1685(2) 0.555(5) 3.5