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B60-opted.cif
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B60-opted.cif
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data_B60
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P6/MMM'
_symmetry_Int_Tables_number 191
_symmetry_cell_setting hexagonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z
y,-x+y,z
x-y,x,z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z
-x+y,y,-z
x,x-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z
-y,x-y,-z
-x+y,-x,-z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z
x-y,-y,z
-x,-x+y,z
_cell_length_a 13.8564
_cell_length_b 13.8564
_cell_length_c 30.0000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.0000
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 0.12332 0.12332 0.00000 0.00000 Uiso 1.00
B2 B 0.25000 0.25000 0.00000 0.00000 Uiso 1.00
B3 B 0.37668 0.37668 0.00000 0.00000 Uiso 1.00
B4 B 0.24993 0.12497 0.00000 0.00000 Uiso 1.00
B5 B 0.50000 0.25000 0.00000 0.00000 Uiso 1.00
B6 B 0.37503 0.12497 0.00000 0.00000 Uiso 1.00
B7 B 0.50000 0.12332 0.00000 0.00000 Uiso 1.00
B8 B 0.62497 0.24993 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 B2 1.755 . S
B1 B4 1.743 . S
B1 B4 1.743 6 S
B1 B1 1.709 5 S
B1 B1 1.709 6 S
B2 B4 1.732 6 S
B2 B3 1.755 . S
B2 B6 1.732 12 S
B2 B6 1.732 6 S
B3 B6 1.743 6 S
B3 B6 1.743 12 S
B3 B7 1.709 12 S
B3 B7 1.709 6 S
B4 B1 1.743 5 S
B4 B6 1.733 12 S
B4 B2 1.732 5 S
B5 B6 1.732 12 S
B5 B7 1.755 . S
B5 B7 1.755 12 S
B5 B8 1.732 3_665 S
B6 B7 1.743 . S
B6 B6 1.733 12 S
B6 B3 1.743 5 S
B6 B2 1.732 5 S
B7 B8 1.743 . S
B7 B3 1.709 5 S
B7 B7 1.709 11_655 S
B8 B5 1.732 2_655 S
B8 B8 1.733 2_655 S
B8 B8 1.733 3_665 S
B8 B7 1.743 11_655 S