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X3-opted.cif
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X3-opted.cif
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data_X3-opted
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'CMMM'
_symmetry_Int_Tables_number 65
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,z
_cell_length_a 4.0500
_cell_length_b 7.9316
_cell_length_c 9.9983
_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 0.00000 0.59786 0.00000 0.00000 Uiso 1.00
B2 B 0.00000 0.79713 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 B1 1.552 2_565 S
B1 B2 1.581 . S
B1 B2 2.190 10_565 S
B1 B2 2.190 10_465 S
B2 B1 2.190 10_565 S
B2 B1 2.190 10_465 S
B2 B2 2.159 10_565 S
B2 B2 2.159 10_465 S