data_BUSQIQ_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 6.9941 _cell_length_b 7.4890 _cell_length_c 11.1461 _cell_angle_alpha 107.8220 _cell_angle_beta 106.3640 _cell_angle_gamma 95.4664 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 Al1 Al 0.29518 0.29518 0.59036 0.01267 Uiso 1.00 Al2 Al 0.70482 0.70482 0.40964 0.01267 Uiso 1.00 Al3 Al 0.00000 0.50000 0.50000 0.01267 Uiso 1.00 Al4 Al 0.50000 1.00000 0.50000 0.01267 Uiso 1.00 H1 H 0.99400 0.31000 0.64800 0.01267 Uiso 1.00 H2 H 0.14200 0.97300 0.47800 0.01267 Uiso 1.00 H3 H 0.65400 0.33800 0.64800 0.01267 Uiso 1.00 H4 H 0.33600 0.50500 0.47800 0.01267 Uiso 1.00 H5 H 0.00600 0.69000 0.35200 0.01267 Uiso 1.00 H6 H 0.85800 0.02700 0.52200 0.01267 Uiso 1.00 H7 H 0.34600 0.66200 0.35200 0.01267 Uiso 1.00 H8 H 0.66400 0.49500 0.52200 0.01267 Uiso 1.00 H9 H 0.55190 0.31210 -0.00000 0.01267 Uiso 1.00 H10 H 0.44810 0.68790 -0.00000 0.01267 Uiso 1.00 C1 C 0.42680 0.06950 0.75140 0.01267 Uiso 1.00 C2 C 0.45580 0.03390 0.88040 0.01267 Uiso 1.00 C3 C 0.32460 0.68190 0.75140 0.01267 Uiso 1.00 C4 C 0.42460 0.84650 0.88040 0.01267 Uiso 1.00 C5 C 0.57320 0.93050 0.24860 0.01267 Uiso 1.00 C6 C 0.54420 0.96610 0.11960 0.01267 Uiso 1.00 C7 C 0.67540 0.31810 0.24860 0.01267 Uiso 1.00 C8 C 0.57540 0.15350 0.11960 0.01267 Uiso 1.00 C9 C 0.53070 0.18490 0.00000 0.01267 Uiso 1.00 C10 C 0.46930 0.81510 0.00000 0.01267 Uiso 1.00 O1 O 0.02770 0.31620 0.58360 0.01267 Uiso 1.00 O2 O 0.23550 0.04250 0.46700 0.01267 Uiso 1.00 O3 O 0.32790 0.19900 0.73560 0.01267 Uiso 1.00 O4 O 0.50340 0.97020 0.66940 0.01267 Uiso 1.00 O5 O 0.55590 0.26740 0.58360 0.01267 Uiso 1.00 O6 O 0.23150 0.42450 0.46700 0.01267 Uiso 1.00 O7 O 0.40770 0.53660 0.73560 0.01267 Uiso 1.00 O8 O 0.16600 0.69920 0.66940 0.01267 Uiso 1.00 O9 O 0.97230 0.68380 0.41640 0.01267 Uiso 1.00 O10 O 0.76450 0.95750 0.53300 0.01267 Uiso 1.00 O11 O 0.67210 0.80100 0.26440 0.01267 Uiso 1.00 O12 O 0.49660 0.02980 0.33060 0.01267 Uiso 1.00 O13 O 0.44410 0.73260 0.41640 0.01267 Uiso 1.00 O14 O 0.76850 0.57550 0.53300 0.01267 Uiso 1.00 O15 O 0.59230 0.46340 0.26440 0.01267 Uiso 1.00 O16 O 0.83400 0.30080 0.33060 0.01267 Uiso 1.00