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beta_initial.cif
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beta_initial.cif
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data_beta
_audit_creation_date 2023-10-20
_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 8.0000
_cell_length_b 3.0000
_cell_length_c 10.0000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
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
B1 B 0.25000 0.00000 0.00000 0.00000 Uiso 1.00
B2 B 0.75000 0.00000 0.00000 0.00000 Uiso 1.00
B3 B 0.50000 0.00000 0.00000 0.00000 Uiso 1.00
B4 B 0.90000 0.50000 0.00000 0.00000 Uiso 1.00
B5 B 0.37500 0.50000 0.00000 0.00000 Uiso 1.00
B6 B 0.10000 0.50000 0.00000 0.00000 Uiso 1.00
B7 B 0.62500 0.50000 0.00000 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1 B3 2.000 . S
B1 B6 1.921 . S
B1 B6 1.921 1_545 S
B1 B5 1.803 . S
B1 B5 1.803 1_545 S
B2 B3 2.000 . S
B2 B4 1.921 1_545 S
B2 B7 1.803 1_545 S
B3 B5 1.803 . S
B3 B7 1.803 1_545 S
B3 B5 1.803 1_545 S
B4 B2 1.921 1_565 S
B4 B6 1.600 1_655 S
B4 B7 2.200 . S
B5 B3 1.803 1_565 S
B5 B1 1.803 1_565 S
B5 B6 2.200 . S
B5 B7 2.000 . S
B6 B1 1.921 1_565 S
B6 B4 1.600 1_455 S
B7 B3 1.803 1_565 S
B7 B2 1.803 1_565 S