XRD 12 ID = 10066

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data_topas_cif_out _chemical_name_mineral ?? _cell_length_a 14.2205(11) _cell_length_b 50.960(5) _cell_length_c 12.7320(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 9226.6(13) _symmetry_space_group_name_H-M Cmmm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-x, -y, z ' '-x, y, -z ' '-x, y, z ' 'x, -y, -z ' 'x, -y, z ' 'x, y, -z ' '-x, -y, -z ' 'x+1/2, y+1/2, z ' '-x+1/2, -y+1/2, z ' '-x+1/2, y+1/2, -z ' '-x+1/2, y+1/2, z ' 'x+1/2, -y+1/2, -z ' 'x+1/2, -y+1/2, z ' 'x+1/2, y+1/2, -z ' '-x+1/2, -y+1/2, -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 SI1 Si 16 0.2079(8) 0.0801(6) 0.2011(2) 0.87(3) 1.7(3) SI1 Ge 16 0.2079(8) 0.0801(6) 0.2011(2) 0.13(3) 1.2(4) SI2 Si 16 0.1097(6) 0.1711(3) 0.3736(6) 0.55(4) 1.7(3) SI2 Ge 16 0.1097(6) 0.1711(3) 0.3736(6) 0.45(4) 1.2(4) SI3 Si 16 0.1081(4) 0.0319(5) 0.1287(3) 0.60(3) 1.7(3) SI3 Ge 16 0.1081(4) 0.0319(5) 0.1287(3) 0.40(3) 1.2(4) SI4 Si 16 0.1114(4) 0.1130(4) 0.3793(6) 0.50(4) 1.7(3) SI4 Ge 16 0.1114(4) 0.1130(4) 0.3793(6) 0.50(4) 1.2(4) SI5 Si 16 0.2251(2) 0.1945(6) 0.1981(3) 1.00(3) 1.7(3) SI5 Ge 16 0.2251(2) 0.1945(6) 0.1981(3) 0.00(3) 1.2(4) SI6 Si 16 0.3942(5) 0.1000(4) 0.1224(7) 0.60(4) 1.7(3) SI6 Ge 16 0.3942(5) 0.1000(4) 0.1224(7) 0.40(4) 1.2(4) SI8 Si 16 0.1078(5) 0.3369(4) 0.1207(5) 0.46(4) 1.7(3) SI8 Ge 16 0.1078(5) 0.3369(4) 0.1207(5) 0.54(4) 1.2(4) SI7 Si 8 0.1101(3) 0.1078(8) 0 0.82(5) 1.7(3) SI7 Ge 8 0.1101(3) 0.1078(8) 0 0.18(5) 1.2(4) SI9 Si 8 0.1091(4) 0.1714(9) 0 0.94(4) 1.7(3) SI9 Ge 8 0.1091(4) 0.1714(9) 0 0.06(4) 1.2(4) SI10 Si 16 0.2101(4) 0.2502(4) 0.1181(5) 0.50(2) 1.7(3) SI10 Ge 16 0.2101(4) 0.2502(4) 0.1181(5) 0.00(2) 1.2(4) O1 O 16 0.1851(4) 0.0494(3) 0.1941(6) 1 2.0(4) O2 O 16 0.3201(4) 0.0840(4) 0.1971(6) 1 2.0(4) O3 O 16 0.1701(4) 0.0909(5) 0.3121(6) 1 2.0(4) O4 O 16 0.2491(5) 0.2245(4) 0.1771(5) 1 2.0(4) O5 O 16 0.1751(4) 0.1922(4) 0.3101(6) 1 2.0(4) O6 O 16 0.1601(4) 0.0959(4) 0.1051(6) 1 2.0(4) O7 O 16 0.1801(5) 0.3216(5) 0.2011(5) 1 2.0(4) O8 O 16 0.1191(4) 0.1417(3) 0.3181(5) 1 2.0(4) O9 O 16 0.1581(4) 0.1833(5) 0.1051(5) 1 2.0(4) O10 O 16 0.1361(4) 0.3687(4) 0.1181(6) 1 2.0(4) O11 O 8 0.1191(7) 0.1401(2) 0 1 2.0(4) O12 O 8 0.1241(6) 0.0370(8) 0 1 2.0(4) O13 O 8 0.1161(7) 0.3241(8) 0 1 2.0(4) O14 O 8 0.3931(7) 0.0879(9) 0 1 2.0(4) O15 O 8 0.1231(6) 0 0.1561(6) 1 2.0(4) O16 O 4 0 0.1791(3) 0 1 2.0(4) O17 O 4 0 0.1001(3) 0 1 2.0(4) O18 O 8 0 0.1811(9) 0.3651(7) 1 2.0(4) O19 O 8 0 0.0409(8) 0.1631(8) 1 2.0(4) O20 O 8 0 0.1038(7) 0.3871(7) 1 2.0(4) O21 O 8 0 0.3333(9) 0.1651(8) 1 2.0(4) O22 O 8 0 0.4028(9) 0.1731(7) 1 2.0(4) O23 O 8 0.1421(6) 0.1695(9) 0.5 1 2.0(4) O24 O 8 0.1571(6) 0.1156(9) 0.5 1 2.0(4) O25 O 4 0.25 0.25 0 1 2.0(4) O26 O 16 0.0971(7) 0.2511(2) 0.1161(1) 0.5 2.0(4) F1 F 4 0 0.13713 0.5 1 10(3) F2 F 4 0 0.36522 0 1 10(3) F3 F 2 0 0 0 1 10(3) C1 C 16 0.173(9) 0.015(3) 1.578(8) 0.364 10(3) C2 C 16 0.221(11) 0.001(3) 1.654(9) 0.364 10(3) N3 N 16 0.299(9) 0.015(3) 1.680(8) 0.364 10(3) C4 C 16 0.297(7) 0.037(3) 1.618(7) 0.364 10(3) N5 N 16 0.221(6) 0.037(3) 1.555(6) 0.364 10(3) C6 C 16 0.191(5) 0.056(3) 1.477(6) 0.364 10(3) C7 C 16 0.373(6) 0.057(4) 1.616(8) 0.364 10(3) C8 C 16 0.437(5) 0.054(4) 1.521(10) 0.364 10(3) C9 C 16 0.370(11) 0.007(4) 1.757(10) 0.364 10(3) C10 C 16 0.352(12) 0.021(5) 1.862(9) 0.364 10(3) C11 C 16 0.427(14) 0.013(5) 1.943(11) 0.364 10(3) H12 H 16 0.107(9) 0.009(3) 1.541(9) 0.364 10(3) H13 H 16 0.201(13) -0.017(3) 1.689(11) 0.364 10(3) H14 H 16 0.189(6) 0.047(3) 1.398(6) 0.364 10(3) H15 H 16 0.240(6) 0.073(3) 1.475(6) 0.364 10(3) H16 H 16 0.120(5) 0.064(3) 1.498(6) 0.364 10(3) H17 H 16 0.417(8) 0.056(4) 1.688(9) 0.364 10(3) H18 H 16 0.396(5) 0.056(4) 1.447(9) 0.364 10(3) H19 H 16 0.472(6) 0.035(4) 1.523(11) 0.364 10(3) H20 H 16 0.492(6) 0.069(5) 1.521(12) 0.364 10(3) H21 H 16 0.441(10) 0.012(5) 1.726(11) 0.364 10(3) H22 H 16 0.366(14) -0.015(4) 1.769(11) 0.364 10(3) H23 H 16 0.282(13) 0.015(4) 1.892(8) 0.364 10(3) H24 H 16 0.353(11) 0.042(4) 1.851(8) 0.364 10(3) H25 H 16 0.498(13) 0.019(6) 1.915(12) 0.364 10(3) H26 H 16 0.425(16) -0.008(6) 1.957(12) 0.364 10(3) H27 H 16 0.412(15) 0.024(6) 2.018(10) 0.364 10(3) H28 H 16 0.341(7) 0.077(3) 1.616(8) 0.364 10(3) Cb1 C 16 -0.310(10) 0.793(2) 0.49(2) 0.364 10(3) Cb2 C 16 -0.348(13) 0.817(2) 0.47(3) 0.364 10(3) Nb3 N 16 -0.440(14) 0.814(2) 0.45(3) 0.364 10(3) Cb4 C 16 -0.457(10) 0.788(2) 0.46(2) 0.364 10(3) Nb5 N 16 -0.378(9) 0.7748(19) 0.485(19) 0.364 10(3) Cb6 C 16 -0.365(7) 0.7467(19) 0.502(17) 0.364 10(3) Cb7 C 16 -0.551(10) 0.775(3) 0.44(2) 0.364 10(3) Cb8 C 16 -0.551(14) 0.762(3) 0.33(2) 0.364 10(3) Cb9 C 16 -0.506(17) 0.835(2) 0.42(3) 0.364 10(3) Cb10 C 16 -0.563(15) 0.844(3) 0.52(3) 0.364 10(3) Cb11 C 16 -0.633(19) 0.865(4) 0.49(4) 0.364 10(3) Hb12 H 16 -0.237(10) 0.789(2) 0.52(2) 0.364 10(3) Hb13 H 16 -0.312(16) 0.836(2) 0.48(3) 0.364 10(3) Hb14 H 16 -0.313(8) 0.739(2) 0.444(18) 0.364 10(3) Hb15 H 16 -0.431(8) 0.736(2) 0.493(18) 0.364 10(3) Hb16 H 16 -0.337(9) 0.743(2) 0.583(18) 0.364 10(3) Hb17 H 16 -0.608(11) 0.790(3) 0.44(3) 0.364 10(3) Hb18 H 16 -0.495(13) 0.747(3) 0.32(2) 0.364 10(3) Hb19 H 16 -0.538(18) 0.777(4) 0.27(2) 0.364 10(3) Hb20 H 16 -0.620(14) 0.753(4) 0.31(3) 0.364 10(3) Hb21 H 16 -0.553(19) 0.829(3) 0.36(3) 0.364 10(3) Hb22 H 16 -0.47(2) 0.852(3) 0.39(3) 0.364 10(3) Hb23 H 16 -0.514(16) 0.851(3) 0.58(3) 0.364 10(3) Hb24 H 16 -0.602(13) 0.827(4) 0.55(3) 0.364 10(3) Hb25 H 16 -0.68(2) 0.858(4) 0.43(4) 0.364 10(3) Hb26 H 16 -0.60(2) 0.883(3) 0.46(4) 0.364 10(3) Hb27 H 16 -0.673(18) 0.871(5) 0.56(4) 0.364 10(3) Hb28 H 16 -0.567(8) 0.761(3) 0.50(2) 0.364 10(3)