X4-opted.cif

data_X4-opted
_audit_creation_date              2023-10-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P2/M'
_symmetry_Int_Tables_number       10
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -x,-y,-z
  x,y,-z
_cell_length_a                    3.6000
_cell_length_b                    5.0734
_cell_length_c                    10.3680
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 77.8180
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     0.50000   0.00000   0.00000   0.00000  Uiso   1.00
B2     B     0.91358  -0.18996   0.00000   0.00000  Uiso   1.00
B3     B     1.75129  -1.51555   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      1.594   .     S
B1     B2      1.594   2_655 S
B1     B2      2.499   1_455 S
B1     B2      2.499   2_755 S
B2     B3      1.865   1_465 S
B2     B3      1.711   2_835 S
B2     B1      2.499   1_655 S
B2     B2      2.147   2_755 S
B3     B2      1.865   1_645 S
B3     B2      1.711   2_835 S
B3     B3      1.783   2_825 S
B3     B3      1.831   2_925 S