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Running
Running
| data_EDUSIF_clean | |
| _audit_creation_date 2014-07-02 | |
| _audit_creation_method 'Materials Studio' | |
| _symmetry_space_group_name_H-M 'P1' | |
| _symmetry_Int_Tables_number 1 | |
| _symmetry_cell_setting triclinic | |
| loop_ | |
| _symmetry_equiv_pos_as_xyz | |
| x,y,z | |
| _cell_length_a 18.2660 | |
| _cell_length_b 18.2660 | |
| _cell_length_c 18.2660 | |
| _cell_angle_alpha 60.0000 | |
| _cell_angle_beta 60.0000 | |
| _cell_angle_gamma 60.0000 | |
| 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 | |
| Zn1 Zn 0.29338 0.29338 0.29338 0.01267 Uiso 1.00 | |
| Zn2 Zn 0.29338 0.29338 0.11986 0.01267 Uiso 1.00 | |
| Zn3 Zn 0.29338 0.11986 0.29338 0.01267 Uiso 1.00 | |
| Zn4 Zn 0.11986 0.29338 0.29338 0.01267 Uiso 1.00 | |
| Zn5 Zn 0.70662 0.70662 0.70662 0.01267 Uiso 1.00 | |
| Zn6 Zn 0.70662 0.70662 0.88014 0.01267 Uiso 1.00 | |
| Zn7 Zn 0.88014 0.70662 0.70662 0.01267 Uiso 1.00 | |
| Zn8 Zn 0.70662 0.88014 0.70662 0.01267 Uiso 1.00 | |
| H1 H 0.15460 0.45520 0.45520 0.01267 Uiso 1.00 | |
| H2 H 0.45520 0.15460 0.93500 0.01267 Uiso 1.00 | |
| H3 H 0.45520 0.93500 0.15460 0.01267 Uiso 1.00 | |
| H4 H 0.93500 0.45520 0.45520 0.01267 Uiso 1.00 | |
| H5 H 0.15460 0.45520 0.93500 0.01267 Uiso 1.00 | |
| H6 H 0.45520 0.93500 0.45520 0.01267 Uiso 1.00 | |
| H7 H 0.45520 0.15460 0.45520 0.01267 Uiso 1.00 | |
| H8 H 0.93500 0.45520 0.15460 0.01267 Uiso 1.00 | |
| H9 H 0.15460 0.93500 0.45520 0.01267 Uiso 1.00 | |
| H10 H 0.45520 0.45520 0.15460 0.01267 Uiso 1.00 | |
| H11 H 0.45520 0.45520 0.93500 0.01267 Uiso 1.00 | |
| H12 H 0.93500 0.15460 0.45520 0.01267 Uiso 1.00 | |
| H13 H 0.54480 0.84540 0.54480 0.01267 Uiso 1.00 | |
| H14 H 0.84540 0.54480 0.06500 0.01267 Uiso 1.00 | |
| H15 H 0.06500 0.54480 0.84540 0.01267 Uiso 1.00 | |
| H16 H 0.54480 0.06500 0.54480 0.01267 Uiso 1.00 | |
| H17 H 0.54480 0.84540 0.06500 0.01267 Uiso 1.00 | |
| H18 H 0.06500 0.54480 0.54480 0.01267 Uiso 1.00 | |
| H19 H 0.84540 0.54480 0.54480 0.01267 Uiso 1.00 | |
| H20 H 0.54480 0.06500 0.84540 0.01267 Uiso 1.00 | |
| H21 H 0.06500 0.84540 0.54480 0.01267 Uiso 1.00 | |
| H22 H 0.54480 0.54480 0.84540 0.01267 Uiso 1.00 | |
| H23 H 0.54480 0.54480 0.06500 0.01267 Uiso 1.00 | |
| H24 H 0.84540 0.06500 0.54480 0.01267 Uiso 1.00 | |
| C1 C 0.09270 0.47310 0.47310 0.01267 Uiso 1.00 | |
| C2 C 0.47310 0.09270 0.96110 0.01267 Uiso 1.00 | |
| C3 C 0.47310 0.96110 0.09270 0.01267 Uiso 1.00 | |
| C4 C 0.96110 0.47310 0.47310 0.01267 Uiso 1.00 | |
| C5 C 0.09270 0.47310 0.96110 0.01267 Uiso 1.00 | |
| C6 C 0.47310 0.96110 0.47310 0.01267 Uiso 1.00 | |
| C7 C 0.47310 0.09270 0.47310 0.01267 Uiso 1.00 | |
| C8 C 0.96110 0.47310 0.09270 0.01267 Uiso 1.00 | |
| C9 C 0.09270 0.96110 0.47310 0.01267 Uiso 1.00 | |
| C10 C 0.47310 0.47310 0.09270 0.01267 Uiso 1.00 | |
| C11 C 0.47310 0.47310 0.96110 0.01267 Uiso 1.00 | |
| C12 C 0.96110 0.09270 0.47310 0.01267 Uiso 1.00 | |
| C13 C 0.52690 0.90730 0.52690 0.01267 Uiso 1.00 | |
| C14 C 0.90730 0.52690 0.03890 0.01267 Uiso 1.00 | |
| C15 C 0.03890 0.52690 0.90730 0.01267 Uiso 1.00 | |
| C16 C 0.52690 0.03890 0.52690 0.01267 Uiso 1.00 | |
| C17 C 0.52690 0.90730 0.03890 0.01267 Uiso 1.00 | |
| C18 C 0.03890 0.52690 0.52690 0.01267 Uiso 1.00 | |
| C19 C 0.90730 0.52690 0.52690 0.01267 Uiso 1.00 | |
| C20 C 0.52690 0.03890 0.90730 0.01267 Uiso 1.00 | |
| C21 C 0.03890 0.90730 0.52690 0.01267 Uiso 1.00 | |
| C22 C 0.52690 0.52690 0.90730 0.01267 Uiso 1.00 | |
| C23 C 0.52690 0.52690 0.03890 0.01267 Uiso 1.00 | |
| C24 C 0.90730 0.03890 0.52690 0.01267 Uiso 1.00 | |
| C25 C 0.11130 0.38870 0.38870 0.01267 Uiso 1.00 | |
| C26 C 0.05380 0.44620 0.44620 0.01267 Uiso 1.00 | |
| C27 C 0.38870 0.11130 0.11130 0.01267 Uiso 1.00 | |
| C28 C 0.44620 0.05380 0.05380 0.01267 Uiso 1.00 | |
| C29 C 0.11130 0.38870 0.11130 0.01267 Uiso 1.00 | |
| C30 C 0.05380 0.44620 0.05380 0.01267 Uiso 1.00 | |
| C31 C 0.38870 0.11130 0.38870 0.01267 Uiso 1.00 | |
| C32 C 0.44620 0.05380 0.44620 0.01267 Uiso 1.00 | |
| C33 C 0.11130 0.11130 0.38870 0.01267 Uiso 1.00 | |
| C34 C 0.05380 0.05380 0.44620 0.01267 Uiso 1.00 | |
| C35 C 0.38870 0.38870 0.11130 0.01267 Uiso 1.00 | |
| C36 C 0.44620 0.44620 0.05380 0.01267 Uiso 1.00 | |
| C37 C 0.61130 0.88870 0.61130 0.01267 Uiso 1.00 | |
| C38 C 0.55380 0.94620 0.55380 0.01267 Uiso 1.00 | |
| C39 C 0.88870 0.61130 0.88870 0.01267 Uiso 1.00 | |
| C40 C 0.94620 0.55380 0.94620 0.01267 Uiso 1.00 | |
| C41 C 0.61130 0.88870 0.88870 0.01267 Uiso 1.00 | |
| C42 C 0.55380 0.94620 0.94620 0.01267 Uiso 1.00 | |
| C43 C 0.88870 0.61130 0.61130 0.01267 Uiso 1.00 | |
| C44 C 0.94620 0.55380 0.55380 0.01267 Uiso 1.00 | |
| C45 C 0.88870 0.88870 0.61130 0.01267 Uiso 1.00 | |
| C46 C 0.94620 0.94620 0.55380 0.01267 Uiso 1.00 | |
| C47 C 0.61130 0.61130 0.88870 0.01267 Uiso 1.00 | |
| C48 C 0.55380 0.55380 0.94620 0.01267 Uiso 1.00 | |
| O1 O 0.25000 0.25000 0.25000 0.01267 Uiso 1.00 | |
| O2 O 0.75000 0.75000 0.75000 0.01267 Uiso 1.00 | |
| O3 O 0.19777 0.36600 0.36600 0.01267 Uiso 1.00 | |
| O4 O 0.36600 0.19777 0.07023 0.01267 Uiso 1.00 | |
| O5 O 0.36600 0.07023 0.19777 0.01267 Uiso 1.00 | |
| O6 O 0.07023 0.36600 0.36600 0.01267 Uiso 1.00 | |
| O7 O 0.19777 0.36600 0.07023 0.01267 Uiso 1.00 | |
| O8 O 0.36600 0.07023 0.36600 0.01267 Uiso 1.00 | |
| O9 O 0.36600 0.19777 0.36600 0.01267 Uiso 1.00 | |
| O10 O 0.07023 0.36600 0.19777 0.01267 Uiso 1.00 | |
| O11 O 0.19777 0.07023 0.36600 0.01267 Uiso 1.00 | |
| O12 O 0.36600 0.36600 0.19777 0.01267 Uiso 1.00 | |
| O13 O 0.36600 0.36600 0.07023 0.01267 Uiso 1.00 | |
| O14 O 0.07023 0.19777 0.36600 0.01267 Uiso 1.00 | |
| O15 O 0.63400 0.80223 0.63400 0.01267 Uiso 1.00 | |
| O16 O 0.80223 0.63400 0.92977 0.01267 Uiso 1.00 | |
| O17 O 0.92977 0.63400 0.80223 0.01267 Uiso 1.00 | |
| O18 O 0.63400 0.92977 0.63400 0.01267 Uiso 1.00 | |
| O19 O 0.63400 0.80223 0.92977 0.01267 Uiso 1.00 | |
| O20 O 0.92977 0.63400 0.63400 0.01267 Uiso 1.00 | |
| O21 O 0.80223 0.63400 0.63400 0.01267 Uiso 1.00 | |
| O22 O 0.63400 0.92977 0.80223 0.01267 Uiso 1.00 | |
| O23 O 0.92977 0.80223 0.63400 0.01267 Uiso 1.00 | |
| O24 O 0.63400 0.63400 0.80223 0.01267 Uiso 1.00 | |
| O25 O 0.63400 0.63400 0.92977 0.01267 Uiso 1.00 | |
| O26 O 0.80223 0.92977 0.63400 0.01267 Uiso 1.00 | |