data_MOF_1213_2

_audit_creation_method RASPA-1.0
_audit_creation_date 2022-12-13
_audit_author_name ''

_cell_length_a    31.006
_cell_length_b    31.006
_cell_length_c    31.006
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume      29808.3

_symmetry_cell_setting          cubic
_symmetry_space_group_name_Hall 'I 4 2 3'
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number     211

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'
 'y,x,-z'
 '-y,-x,-z'
 'y,-x,z'
 '-y,x,z'
 'x,z,-y'
 '-x,z,y'
 '-x,-z,-y'
 'x,-z,y'
 'z,y,-x'
 'z,-y,x'
 '-z,y,x'
 '-z,-y,-x'
 'x+1/2,y+1/2,z+1/2'
 '-x+1/2,-y+1/2,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,-z+1/2'
 'z+1/2,x+1/2,y+1/2'
 'z+1/2,-x+1/2,-y+1/2'
 '-z+1/2,-x+1/2,y+1/2'
 '-z+1/2,x+1/2,-y+1/2'
 'y+1/2,z+1/2,x+1/2'
 '-y+1/2,z+1/2,-x+1/2'
 'y+1/2,-z+1/2,-x+1/2'
 '-y+1/2,-z+1/2,x+1/2'
 'y+1/2,x+1/2,-z+1/2'
 '-y+1/2,-x+1/2,-z+1/2'
 'y+1/2,-x+1/2,z+1/2'
 '-y+1/2,x+1/2,z+1/2'
 'x+1/2,z+1/2,-y+1/2'
 '-x+1/2,z+1/2,y+1/2'
 '-x+1/2,-z+1/2,-y+1/2'
 'x+1/2,-z+1/2,y+1/2'
 'z+1/2,y+1/2,-x+1/2'
 'z+1/2,-y+1/2,x+1/2'
 '-z+1/2,y+1/2,x+1/2'
 '-z+1/2,-y+1/2,-x+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
K1       K      0.811160000000     0.500000000000     0.811160000000     4.82  
O1       O      0.813600000000     0.661200000000     0.641300000000    -0.230189
C1       C      0.846800000000     0.680700000000     0.625100000000     0.193535
H1A      H      0.840900000000     0.712300000000     0.623400000000    -0.00581426
O2       O      0.926200000000     0.696300000000     0.638000000000    -0.761637
H2A      H      0.927100000000     0.693900000000     0.606500000000     0.284675
C2       C      0.895300000000     0.672000000000     0.653200000000     0.198277
H2B      H      0.889600000000     0.683700000000     0.682700000000    -0.081702
O3       O      0.934200000000     0.620000000000     0.685500000000    -0.29802
H3A      H      0.960800000000     0.627500000000     0.670200000000    -0.323867
C3       C      0.899200000000     0.628000000000     0.659300000000    -0.0590541
H3B      H      0.906300000000     0.615400000000     0.630400000000     0.0526715
O4       O      0.860300000000     0.558350000000     0.673880000000    -0.220563
C4       C      0.852600000000     0.604400000000     0.675600000000     0.0931919
H4A      H      0.844800000000     0.613700000000     0.705500000000     0.00245716
C5       C      0.813000000000     0.612000000000     0.642800000000     0.0163797
H5A      H      0.818500000000     0.598900000000     0.613800000000     0.0466049
O6       O      0.768500000000     0.608300000000     0.708500000000    -0.30562
H6A      H      0.770700000000     0.639700000000     0.711100000000     0.151358
C6       C      0.772200000000     0.595800000000     0.662500000000     0.0273553
H6B      H      0.771300000000     0.564000000000     0.660200000000     0.0314093
H6C      H      0.747300000000     0.607600000000     0.646400000000     0.033624
O11      O      0.822800000000     0.514490000000     0.721990000000    -0.567383
C11      C      0.864100000000     0.538200000000     0.714800000000     0.200314
H11A     H      0.865700000000     0.561600000000     0.736900000000    -0.0985334
O12      O      0.940600000000     0.536700000000     0.709100000000    -0.234733
H12A     H      0.934700000000     0.566500000000     0.700200000000     0.155503
C12      C      0.899100000000     0.514300000000     0.719000000000    -0.0178298
H12B     H      0.900500000000     0.504100000000     0.749500000000    -0.0502859
O13      O      0.935000000000     0.446100000000     0.696000000000    -0.202571
H13A     H      0.925800000000     0.416000000000     0.692900000000    -0.0472379
C13      C      0.899500000000     0.473500000000     0.689000000000     0.0712783
H13B     H      0.900100000000     0.483400000000     0.658300000000     0.0366934
O14      O      0.857700000000     0.415550000000     0.665410000000    -0.226849
C14      C      0.855600000000     0.452900000000     0.697900000000     0.0454041
H14A     H      0.856300000000     0.440400000000     0.727700000000    -0.0261699
C15      C      0.817400000000     0.478700000000     0.694000000000    -0.0177612
H15A     H      0.814100000000     0.488900000000     0.663500000000     0.0549784
O16      O      0.779100000000     0.442900000000     0.747000000000    -0.724538
H16A     H      0.752700000000     0.426000000000     0.751500000000     0.243038
C16      C      0.779200000000     0.458700000000     0.707900000000     0.2569
H16B     H      0.755500000000     0.480100000000     0.705800000000    -0.0751577
H16C     H      0.772400000000     0.435000000000     0.687600000000    -0.0292582


