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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
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