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Running
Running
| data_RUBTAK02_clean_h\(2) | |
| _audit_creation_date 2015-05-11 | |
| _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 14.6675 | |
| _cell_length_b 14.6675 | |
| _cell_length_c 14.6675 | |
| _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 | |
| C1 C 0.91980 0.08020 0.44840 0.01267 Uiso 1.00 | |
| O2 O 0.92340 0.07660 0.26860 0.01267 Uiso 1.00 | |
| H3 H 0.85249 0.14751 0.40954 0.01267 Uiso 1.00 | |
| C4 C 0.08020 0.91980 0.55160 0.01267 Uiso 1.00 | |
| O5 O 0.07660 0.92340 0.73140 0.01267 Uiso 1.00 | |
| H6 H 0.14751 0.85249 0.59046 0.01267 Uiso 1.00 | |
| C7 C 0.44840 0.55160 0.91980 0.01267 Uiso 1.00 | |
| O8 O 0.26860 0.73140 0.92340 0.01267 Uiso 1.00 | |
| H9 H 0.40954 0.59046 0.85249 0.01267 Uiso 1.00 | |
| C10 C 0.55160 0.44840 0.08020 0.01267 Uiso 1.00 | |
| O11 O 0.73140 0.26860 0.07660 0.01267 Uiso 1.00 | |
| H12 H 0.59046 0.40954 0.14751 0.01267 Uiso 1.00 | |
| C13 C 0.44840 0.91980 0.08020 0.01267 Uiso 1.00 | |
| O14 O 0.26860 0.92340 0.07660 0.01267 Uiso 1.00 | |
| H15 H 0.40954 0.85249 0.14751 0.01267 Uiso 1.00 | |
| C16 C 0.55160 0.08020 0.91980 0.01267 Uiso 1.00 | |
| O17 O 0.73140 0.07660 0.92340 0.01267 Uiso 1.00 | |
| H18 H 0.59046 0.14751 0.85249 0.01267 Uiso 1.00 | |
| C19 C 0.91980 0.44840 0.55160 0.01267 Uiso 1.00 | |
| O20 O 0.92340 0.26860 0.73140 0.01267 Uiso 1.00 | |
| H21 H 0.85249 0.40954 0.59046 0.01267 Uiso 1.00 | |
| C22 C 0.08020 0.55160 0.44840 0.01267 Uiso 1.00 | |
| O23 O 0.07660 0.73140 0.26860 0.01267 Uiso 1.00 | |
| H24 H 0.14751 0.59046 0.40954 0.01267 Uiso 1.00 | |
| C25 C 0.08020 0.44840 0.91980 0.01267 Uiso 1.00 | |
| O26 O 0.07660 0.26860 0.92340 0.01267 Uiso 1.00 | |
| H27 H 0.14751 0.40954 0.85249 0.01267 Uiso 1.00 | |
| C28 C 0.91980 0.55160 0.08020 0.01267 Uiso 1.00 | |
| O29 O 0.92340 0.73140 0.07660 0.01267 Uiso 1.00 | |
| H30 H 0.85249 0.59046 0.14751 0.01267 Uiso 1.00 | |
| C31 C 0.55160 0.91980 0.44840 0.01267 Uiso 1.00 | |
| O32 O 0.73140 0.92340 0.26860 0.01267 Uiso 1.00 | |
| H33 H 0.59046 0.85249 0.40954 0.01267 Uiso 1.00 | |
| C34 C 0.44840 0.08020 0.55160 0.01267 Uiso 1.00 | |
| O35 O 0.26860 0.07660 0.73140 0.01267 Uiso 1.00 | |
| H36 H 0.40954 0.14751 0.59046 0.01267 Uiso 1.00 | |
| C37 C 0.08020 0.91980 0.44840 0.01267 Uiso 1.00 | |
| O38 O 0.07660 0.92340 0.26860 0.01267 Uiso 1.00 | |
| H39 H 0.14751 0.85249 0.40954 0.01267 Uiso 1.00 | |
| C40 C 0.91980 0.08020 0.55160 0.01267 Uiso 1.00 | |
| O41 O 0.92340 0.07660 0.73140 0.01267 Uiso 1.00 | |
| H42 H 0.85249 0.14751 0.59046 0.01267 Uiso 1.00 | |
| C43 C 0.55160 0.44840 0.91980 0.01267 Uiso 1.00 | |
| O44 O 0.73140 0.26860 0.92340 0.01267 Uiso 1.00 | |
| H45 H 0.59046 0.40954 0.85249 0.01267 Uiso 1.00 | |
| C46 C 0.44840 0.55160 0.08020 0.01267 Uiso 1.00 | |
| O47 O 0.26860 0.73140 0.07660 0.01267 Uiso 1.00 | |
| H48 H 0.40954 0.59046 0.14751 0.01267 Uiso 1.00 | |
| C49 C 0.91980 0.44840 0.08020 0.01267 Uiso 1.00 | |
| O50 O 0.92340 0.26860 0.07660 0.01267 Uiso 1.00 | |
| H51 H 0.85249 0.40954 0.14751 0.01267 Uiso 1.00 | |
| C52 C 0.08020 0.55160 0.91980 0.01267 Uiso 1.00 | |
| O53 O 0.07660 0.73140 0.92340 0.01267 Uiso 1.00 | |
| H54 H 0.14751 0.59046 0.85249 0.01267 Uiso 1.00 | |
| C55 C 0.44840 0.91980 0.55160 0.01267 Uiso 1.00 | |
| O56 O 0.26860 0.92340 0.73140 0.01267 Uiso 1.00 | |
| H57 H 0.40954 0.85249 0.59046 0.01267 Uiso 1.00 | |
| C58 C 0.55160 0.08020 0.44840 0.01267 Uiso 1.00 | |
| O59 O 0.73140 0.07660 0.26860 0.01267 Uiso 1.00 | |
| H60 H 0.59046 0.14751 0.40954 0.01267 Uiso 1.00 | |
| C61 C 0.44840 0.08020 0.91980 0.01267 Uiso 1.00 | |
| O62 O 0.26860 0.07660 0.92340 0.01267 Uiso 1.00 | |
| H63 H 0.40954 0.14751 0.85249 0.01267 Uiso 1.00 | |
| C64 C 0.55160 0.91980 0.08020 0.01267 Uiso 1.00 | |
| O65 O 0.73140 0.92340 0.07660 0.01267 Uiso 1.00 | |
| H66 H 0.59046 0.85249 0.14751 0.01267 Uiso 1.00 | |
| C67 C 0.91980 0.55160 0.44840 0.01267 Uiso 1.00 | |
| O68 O 0.92340 0.73140 0.26860 0.01267 Uiso 1.00 | |
| H69 H 0.85249 0.59046 0.40954 0.01267 Uiso 1.00 | |
| C70 C 0.08020 0.44840 0.55160 0.01267 Uiso 1.00 | |
| O71 O 0.07660 0.26860 0.73140 0.01267 Uiso 1.00 | |
| H72 H 0.14751 0.40954 0.59046 0.01267 Uiso 1.00 | |
| Zr73 Zr 0.87960 0.12040 0.12040 0.01267 Uiso 1.00 | |
| Zr74 Zr 0.12040 0.87960 0.87960 0.01267 Uiso 1.00 | |
| Zr75 Zr 0.12040 0.87960 0.12040 0.01267 Uiso 1.00 | |
| Zr76 Zr 0.87960 0.12040 0.87960 0.01267 Uiso 1.00 | |
| Zr77 Zr 0.12040 0.12040 0.87960 0.01267 Uiso 1.00 | |
| Zr78 Zr 0.87960 0.87960 0.12040 0.01267 Uiso 1.00 | |
| C79 C -0.00000 0.00000 0.29460 0.01267 Uiso 1.00 | |
| C80 C -0.00000 0.00000 0.40380 0.01267 Uiso 1.00 | |
| C81 C 0.00000 -0.00000 0.70540 0.01267 Uiso 1.00 | |
| C82 C 0.00000 -0.00000 0.59620 0.01267 Uiso 1.00 | |
| C83 C 0.29460 0.70540 -0.00000 0.01267 Uiso 1.00 | |
| C84 C 0.40380 0.59620 -0.00000 0.01267 Uiso 1.00 | |
| C85 C 0.70540 0.29460 0.00000 0.01267 Uiso 1.00 | |
| C86 C 0.59620 0.40380 0.00000 0.01267 Uiso 1.00 | |
| C87 C 0.29460 -0.00000 0.00000 0.01267 Uiso 1.00 | |
| C88 C 0.40380 -0.00000 -0.00000 0.01267 Uiso 1.00 | |
| C89 C 0.70540 0.00000 -0.00000 0.01267 Uiso 1.00 | |
| C90 C 0.59620 0.00000 -0.00000 0.01267 Uiso 1.00 | |
| C91 C -0.00000 0.29460 0.70540 0.01267 Uiso 1.00 | |
| C92 C -0.00000 0.40380 0.59620 0.01267 Uiso 1.00 | |
| C93 C -0.00000 0.70540 0.29460 0.01267 Uiso 1.00 | |
| C94 C -0.00000 0.59620 0.40380 0.01267 Uiso 1.00 | |
| C95 C -0.00000 0.29460 -0.00000 0.01267 Uiso 1.00 | |
| C96 C -0.00000 0.40380 -0.00000 0.01267 Uiso 1.00 | |
| C97 C -0.00000 0.70540 -0.00000 0.01267 Uiso 1.00 | |
| C98 C -0.00000 0.59620 -0.00000 0.01267 Uiso 1.00 | |
| C99 C 0.70540 -0.00000 0.29460 0.01267 Uiso 1.00 | |
| C100 C 0.59620 -0.00000 0.40380 0.01267 Uiso 1.00 | |
| C101 C 0.29460 -0.00000 0.70540 0.01267 Uiso 1.00 | |
| C102 C 0.40380 -0.00000 0.59620 0.01267 Uiso 1.00 | |
| O103 O 0.94390 0.16830 0.94390 0.01267 Uiso 1.00 | |
| O104 O 0.05610 0.83170 0.05610 0.01267 Uiso 1.00 | |
| O105 O 0.16830 0.94390 0.94390 0.01267 Uiso 1.00 | |
| O106 O 0.83170 0.05610 0.05610 0.01267 Uiso 1.00 | |
| O107 O 0.94390 0.94390 0.94390 0.01267 Uiso 1.00 | |
| O108 O 0.05610 0.05610 0.05610 0.01267 Uiso 1.00 | |
| O109 O 0.94390 0.94390 0.16830 0.01267 Uiso 1.00 | |
| O110 O 0.05610 0.05610 0.83170 0.01267 Uiso 1.00 | |
| H111 H 0.09200 0.09200 0.09200 0.00000 Uiso 1.00 | |
| H112 H 0.09200 0.09200 0.72400 0.00000 Uiso 1.00 | |
| H113 H 0.09200 0.72400 0.09200 0.00000 Uiso 1.00 | |
| H114 H 0.72400 0.09200 0.09200 0.00000 Uiso 1.00 | |