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