data_structure
_chemical_name_mineral           UiO-66-Zr-PDC
_chemical_formula_sum            'C79.98 O128.61 Zr12'
_chemical_formula_weight         4113.05
_cell_length_a                   20.68190(11)
_cell_length_b                   20.68190(11)
_cell_length_c                   20.68190(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8846.50(14)
_symmetry_space_group_name_H-M   FM-3M
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -z, -y'
'-x, -z, y'
'-x, z, -y'
'-x, z, y'
'-x, y, -z'
'-x, y, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-y, z, x'
'-y, x, -z'
'-y, x, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-z, y, x'
'-z, x, -y'
'-z, x, y'
'z, -x, -y'
'z, -x, y'
'z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, y, x'
'z, x, -y'
'z, x, y'
'y, -x, -z'
'y, -x, z'
'y, -z, -x'
'y, -z, x'
'y, z, -x'
'y, z, x'
'y, x, -z'
'y, x, z'
'x, -y, -z'
'x, -y, z'
'x, -z, -y'
'x, -z, y'
'x, z, -y'
'x, z, y'
'x, y, -z'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'-y+1/2, x+1/2, -z'
'-y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, y'
'z+1/2, -y+1/2, -x'
'z+1/2, -y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, x+1/2, y'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, z+1/2, x'
'y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'x+1/2, z+1/2, -y'
'x+1/2, z+1/2, y'
'x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, -z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, x, -z+1/2'
'-y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'z+1/2, -x, y+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, x, y+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, z, x+1/2'
'y+1/2, x, -z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z, -y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, y, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-x, -z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'-y, x+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-z, x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'z, -y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, x+1/2, y+1/2'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'x, z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 0.119502(70) 0 0 1 0.500(47)
O1 O 0.17635(18) 0 0.09327(12) 1 1.36(11)
O2 O 0.05861(19) -0.05861(19) -0.05861(19) 1 1.36(11)
C1 C 0.14867(20) 0 0.14867(20) 0.8333 6.93(32)
C2 C 0.20059(24) 0 0.20059(24) 0.8333 6.93(32)
C3 C 0.26620(22) 0 0.18659(20) 0.625 6.93(32)
N3 C 0.26620(22) 0 0.18659(20) 0.208 6.93(32)
Ow1 O 0.70003(51) 0.34954(32) 0.34954(32) 0.3293(50) 8.00(40)
Ow2 O 0.15965(30) 0.84035(30) 0.84035(30) 0.992(13) 8.00(40)
Ow3 O 0.41597(62) 0.08403(62) 0.8492(13) 0.2500(74) 8.00(40)
Ow4 O 0.4574(12) 0.41266(91) 0.41266(91) 0.1764(61) 8.00(40)
Ow5 O 0.66565(80) 0 0 0.639(12) 8.00(40)
Ow6 O 0.3229(12) 0.25 0.75 0.2000(60) 8.00(40)

_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          'Structure determined from PXRD data.'

_ccdc_publ_extra_info            
;

Reason for no structure factor data deposited: 

Structures were determined from PXRD data.
;
