data_ZIF8-P23-Al-Li-framework
_audit_creation_date              2020-06-26
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P23'
_symmetry_Int_Tables_number       195
_symmetry_cell_setting            cubic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -x,y,-z
  x,-y,-z
  z,x,y
  z,-x,-y
  -z,-x,y
  -z,x,-y
  y,z,x
  -y,z,-x
  y,-z,-x
  -y,-z,x
_cell_length_a                    16.8304
_cell_length_b                    16.8304
_cell_length_c                    16.8304
_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
H4     H     0.85139   0.38549   0.71986   0.00000  Uiso   1.00
H5     H     0.39044   0.85268   0.72951   0.00000  Uiso   1.00
H6     H     0.46961   0.09132   0.57877   0.00000  Uiso   1.00
H7     H     0.40020   0.13798   0.64797   0.00000  Uiso   1.00
H8     H     0.36831   0.11380   0.54785   0.00000  Uiso   1.00
H12    H     0.89087   0.77371   0.64789   0.00000  Uiso   1.00
H13    H     0.35272   0.77707   0.11482   0.00000  Uiso   1.00
H14    H     0.59169   0.92337   0.03344   0.00000  Uiso   1.00
H15    H     0.63601   0.85182   0.10147   0.00000  Uiso   1.00
H16    H     0.61974   0.95329   0.13327   0.00000  Uiso   1.00
C1     C     0.90067   0.37089   0.68020   0.00000  Uiso   1.00
C2     C     0.38074   0.01341   0.62576   0.00000  Uiso   1.00
C3     C     0.37711   0.90134   0.68855   0.00000  Uiso   1.00
C4     C     0.40611   0.09364   0.59877   0.00000  Uiso   1.00
C5     C     0.87671   0.81364   0.59864   0.00000  Uiso   1.00
C6     C     0.51356   0.87997   0.12382   0.00000  Uiso   1.00
C7     C     0.40132   0.81796   0.12837   0.00000  Uiso   1.00
C8     C     0.59459   0.90362   0.09696   0.00000  Uiso   1.00
N1     N     0.97134   0.40996   0.67840   0.00000  Uiso   1.00
N2     N     0.41530   0.97249   0.68681   0.00000  Uiso   1.00
N3     N     0.91527   0.81559   0.52761   0.00000  Uiso   1.00
N4     N     0.47184   0.81989   0.08923   0.00000  Uiso   1.00
Al1    Al    0.75105   0.50000   0.00000   0.00000  Uiso   1.00
Li1    Li    0.00000   0.50000   0.74872   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
H4     C1      1.093   .     S
H5     C3      1.094   .     S
H6     C4      1.121   .     S
H7     C4      1.119   .     S
H8     C4      1.120   .     S
H12    C5      1.093   .     S
H13    C7      1.093   .     S
H14    C8      1.121   .     S
H15    C8      1.119   .     S
H16    C8      1.119   .     S
C1     N1      1.359   .     A
C1     C3      1.390   11_566 A
C2     C4      1.487   .     S
C2     N2      1.367   1_545 A
C2     N1      1.361   8_646 A
C3     N2      1.359   .     A
C3     C1      1.390   8_656 A
C5     N3      1.361   .     A
C5     C7      1.389   11_566 A
C6     C8      1.491   .     S
C6     N4      1.362   .     A
C6     N3      1.369   8_656 A
C7     N4      1.358   .     A
C7     C5      1.389   8_656 A
N1     C2      1.361   11_666 A
N1     Li1     1.982   1_655 S
N2     C2      1.367   1_565 A
N2     Al1     1.848   9_565 S
N3     C6      1.369   11_566 A
N3     Al1     1.852   5_655 S
N4     Li1     1.979   9     S
Al1    N2      1.848   5_554 S
Al1    N2      1.848   6_566 S
Al1    N3      1.852   9_554 S
Al1    N3      1.852   11_566 S
Li1    N1      1.982   1_455 S
Li1    N1      1.982   2_665 S
Li1    N4      1.979   5     S
Li1    N4      1.979   7_565 S
