data_CONTCAR
_audit_creation_date              2019-03-14
_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                    22.0862
_cell_length_b                    22.0862
_cell_length_c                    17.7731
_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
H1     H     0.52429   0.32263   0.46398   0.01267  Uiso   1.00
H2     H     0.39766   0.46939   0.46505   0.01267  Uiso   1.00
H3     H     0.74982   0.23789   0.46398   0.01267  Uiso   1.00
H4     H     0.60305   0.96449   0.46505   0.01267  Uiso   1.00
H5     H     0.83456   0.54815   0.46398   0.01267  Uiso   1.00
H6     H     0.10796   0.67479   0.46505   0.01267  Uiso   1.00
H7     H     0.54815   0.74982   0.46398   0.01267  Uiso   1.00
H8     H     0.67479   0.60305   0.46505   0.01267  Uiso   1.00
H9     H     0.32263   0.83456   0.46398   0.01267  Uiso   1.00
H10    H     0.46939   0.10796   0.46505   0.01267  Uiso   1.00
H11    H     0.23789   0.52429   0.46398   0.01267  Uiso   1.00
H12    H     0.96449   0.39766   0.46505   0.01267  Uiso   1.00
H13    H     0.74982   0.54815   0.46398   0.01267  Uiso   1.00
H14    H     0.60305   0.67479   0.46505   0.01267  Uiso   1.00
H15    H     0.83456   0.32263   0.46398   0.01267  Uiso   1.00
H16    H     0.10796   0.46939   0.46505   0.01267  Uiso   1.00
H17    H     0.52429   0.23789   0.46398   0.01267  Uiso   1.00
H18    H     0.39766   0.96449   0.46505   0.01267  Uiso   1.00
H19    H     0.32263   0.52429   0.46398   0.01267  Uiso   1.00
H20    H     0.46939   0.39766   0.46505   0.01267  Uiso   1.00
H21    H     0.23789   0.74982   0.46398   0.01267  Uiso   1.00
H22    H     0.96449   0.60305   0.46505   0.01267  Uiso   1.00
H23    H     0.54815   0.83456   0.46398   0.01267  Uiso   1.00
H24    H     0.67479   0.10796   0.46505   0.01267  Uiso   1.00
C1     C     0.57443   0.37110   0.46403   0.01267  Uiso   1.00
C2     C     0.57334   0.43381   0.46448   0.01267  Uiso   1.00
C3     C     0.70267   0.43513   0.46379   0.01267  Uiso   1.00
C4     C     0.70134   0.23955   0.46403   0.01267  Uiso   1.00
C5     C     0.63863   0.17575   0.46448   0.01267  Uiso   1.00
C6     C     0.63732   0.30376   0.46379   0.01267  Uiso   1.00
C7     C     0.83290   0.49802   0.46403   0.01267  Uiso   1.00
C8     C     0.89669   0.49910   0.46448   0.01267  Uiso   1.00
C9     C     0.76868   0.36978   0.46379   0.01267  Uiso   1.00
C10    C     0.49802   0.70134   0.46403   0.01267  Uiso   1.00
C11    C     0.49910   0.63863   0.46448   0.01267  Uiso   1.00
C12    C     0.36978   0.63732   0.46379   0.01267  Uiso   1.00
C13    C     0.37110   0.83290   0.46403   0.01267  Uiso   1.00
C14    C     0.43381   0.89669   0.46448   0.01267  Uiso   1.00
C15    C     0.43513   0.76868   0.46379   0.01267  Uiso   1.00
C16    C     0.23955   0.57443   0.46403   0.01267  Uiso   1.00
C17    C     0.17575   0.57334   0.46448   0.01267  Uiso   1.00
C18    C     0.30376   0.70267   0.46379   0.01267  Uiso   1.00
C19    C     0.70134   0.49802   0.46403   0.01267  Uiso   1.00
C20    C     0.63863   0.49910   0.46448   0.01267  Uiso   1.00
C21    C     0.63732   0.36978   0.46379   0.01267  Uiso   1.00
C22    C     0.83290   0.37110   0.46403   0.01267  Uiso   1.00
C23    C     0.89669   0.43381   0.46448   0.01267  Uiso   1.00
C24    C     0.76868   0.43513   0.46379   0.01267  Uiso   1.00
C25    C     0.57443   0.23955   0.46403   0.01267  Uiso   1.00
C26    C     0.57334   0.17575   0.46448   0.01267  Uiso   1.00
C27    C     0.70267   0.30376   0.46379   0.01267  Uiso   1.00
C28    C     0.37110   0.57443   0.46403   0.01267  Uiso   1.00
C29    C     0.43381   0.57334   0.46448   0.01267  Uiso   1.00
C30    C     0.43513   0.70267   0.46379   0.01267  Uiso   1.00
C31    C     0.23955   0.70134   0.46403   0.01267  Uiso   1.00
C32    C     0.17575   0.63863   0.46448   0.01267  Uiso   1.00
C33    C     0.30376   0.63732   0.46379   0.01267  Uiso   1.00
C34    C     0.49802   0.83290   0.46403   0.01267  Uiso   1.00
C35    C     0.49910   0.89669   0.46448   0.01267  Uiso   1.00
C36    C     0.36978   0.76868   0.46379   0.01267  Uiso   1.00
N1     N     0.62990   0.55570   0.46503   0.01267  Uiso   1.00
N2     N     0.51674   0.11042   0.46503   0.01267  Uiso   1.00
N3     N     0.96202   0.44255   0.46503   0.01267  Uiso   1.00
N4     N     0.44255   0.51674   0.46503   0.01267  Uiso   1.00
N5     N     0.55570   0.96202   0.46503   0.01267  Uiso   1.00
N6     N     0.11042   0.62990   0.46503   0.01267  Uiso   1.00
N7     N     0.51674   0.44255   0.46503   0.01267  Uiso   1.00
N8     N     0.96202   0.55570   0.46503   0.01267  Uiso   1.00
N9     N     0.62990   0.11042   0.46503   0.01267  Uiso   1.00
N10    N     0.55570   0.62990   0.46503   0.01267  Uiso   1.00
N11    N     0.11042   0.51674   0.46503   0.01267  Uiso   1.00
N12    N     0.44255   0.96202   0.46503   0.01267  Uiso   1.00
Fe1    Fe    0.53622   0.03622   0.46531   0.01267  Uiso   1.00
Fe2    Fe    0.03622   0.53622   0.46531   0.01267  Uiso   1.00
Fe3    Fe    0.53622   0.53622   0.46531   0.01267  Uiso   1.00
