X4.cif

data_X4
_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                    4.0000
_cell_length_b                    5.2915
_cell_length_c                    10.0000
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 79.1066
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     0.83353   0.66647   0.00000   0.00000  Uiso   1.00
B3     B     0.66646   0.33354   0.00000   0.00000  Uiso   1.00
B4     B     0.16647   0.33353   0.00000   0.00000  Uiso   1.00
B5     B     0.33353   0.66647   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      2.001   1_545 S
B1     B4      2.001   .     S
B1     B3      2.001   .     S
B1     B5      2.001   1_545 S
B2     B1      2.001   1_565 S
B2     B4      1.998   1_655 S
B2     B3      1.999   .     S
B2     B5      2.000   .     S
B2     B5      2.000   1_655 S
B3     B4      2.000   1_655 S
B3     B5      1.998   .     S
B4     B2      1.998   1_455 S
B4     B5      1.999   .     S
B4     B3      2.000   1_455 S
B5     B2      2.000   1_455 S
B5     B1      2.001   1_565 S