
data_topas_cif_out
_chemical_name_mineral ?MOF-818?
_cell_length_a  51.72897
_cell_length_b  51.72897
_cell_length_c  51.72897
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 138420.8
_symmetry_space_group_name_H-M Fd-3m
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -z, -y'
	'-x+1/4, -z-1/4, y+1/2'
	'-x+1/4, y+1/2, -z-1/4'
	'-x+1/2, z-1/4, y+1/4'
	'-x+1/2, y+1/4, z-1/4'
	'-x-1/4, -y+1/4, z+1/2'
	'-x-1/4, z+1/2, -y+1/4'
	'-y, -x, -z'
	'-y, -z, -x'
	'-y+1/4, -x-1/4, z+1/2'
	'-y+1/4, z+1/2, -x-1/4'
	'-y+1/2, z+1/4, x-1/4'
	'-y+1/2, x-1/4, z+1/4'
	'-y-1/4, -z+1/4, x+1/2'
	'-y-1/4, x+1/2, -z+1/4'
	'-z, -x, -y'
	'-z, -y, -x'
	'-z+1/4, -y-1/4, x+1/2'
	'-z+1/4, x+1/2, -y-1/4'
	'-z+1/2, y-1/4, x+1/4'
	'-z+1/2, x+1/4, y-1/4'
	'-z-1/4, -x+1/4, y+1/2'
	'-z-1/4, y+1/2, -x+1/4'
	'z, y, x'
	'z, x, y'
	'z+1/4, -y+1/2, x-1/4'
	'z+1/4, x-1/4, -y+1/2'
	'z+1/2, -x-1/4, -y+1/4'
	'z+1/2, -y+1/4, -x-1/4'
	'z-1/4, -x+1/2, y+1/4'
	'z-1/4, y+1/4, -x+1/2'
	'y, z, x'
	'y, x, z'
	'y+1/4, -x+1/2, z-1/4'
	'y+1/4, z-1/4, -x+1/2'
	'y+1/2, -x+1/4, -z-1/4'
	'y+1/2, -z-1/4, -x+1/4'
	'y-1/4, -z+1/2, x+1/4'
	'y-1/4, x+1/4, -z+1/2'
	'x, z, y'
	'x, y, z'
	'x+1/4, -z+1/2, y-1/4'
	'x+1/4, y-1/4, -z+1/2'
	'x+1/2, -y-1/4, -z+1/4'
	'x+1/2, -z+1/4, -y-1/4'
	'x-1/4, -y+1/2, z+1/4'
	'x-1/4, z+1/4, -y+1/2'
	'-x+1/2, -y+1/2, -z'
	'-x+1/2, -z+1/2, -y'
	'-x-1/4, -z+1/4, y+1/2'
	'-x-1/4, y, -z-1/4'
	'-x, z+1/4, y+1/4'
	'-x, y-1/4, z-1/4'
	'-x+1/4, -y-1/4, z+1/2'
	'-x+1/4, z, -y+1/4'
	'-y+1/2, -x+1/2, -z'
	'-y+1/2, -z+1/2, -x'
	'-y-1/4, -x+1/4, z+1/2'
	'-y-1/4, z, -x-1/4'
	'-y, z-1/4, x-1/4'
	'-y, x+1/4, z+1/4'
	'-y+1/4, -z-1/4, x+1/2'
	'-y+1/4, x, -z+1/4'
	'-z+1/2, -x+1/2, -y'
	'-z+1/2, -y+1/2, -x'
	'-z-1/4, -y+1/4, x+1/2'
	'-z-1/4, x, -y-1/4'
	'-z, y+1/4, x+1/4'
	'-z, x-1/4, y-1/4'
	'-z+1/4, -x-1/4, y+1/2'
	'-z+1/4, y, -x+1/4'
	'z+1/2, y+1/2, x'
	'z+1/2, x+1/2, y'
	'z-1/4, -y, x-1/4'
	'z-1/4, x+1/4, -y+1/2'
	'z, -x+1/4, -y+1/4'
	'z, -y-1/4, -x-1/4'
	'z+1/4, -x, y+1/4'
	'z+1/4, y-1/4, -x+1/2'
	'y+1/2, z+1/2, x'
	'y+1/2, x+1/2, z'
	'y-1/4, -x, z-1/4'
	'y-1/4, z+1/4, -x+1/2'
	'y, -x-1/4, -z-1/4'
	'y, -z+1/4, -x+1/4'
	'y+1/4, -z, x+1/4'
	'y+1/4, x-1/4, -z+1/2'
	'x+1/2, z+1/2, y'
	'x+1/2, y+1/2, z'
	'x-1/4, -z, y-1/4'
	'x-1/4, y+1/4, -z+1/2'
	'x, -y+1/4, -z+1/4'
	'x, -z-1/4, -y-1/4'
	'x+1/4, -y, z+1/4'
	'x+1/4, z-1/4, -y+1/2'
	'-x+1/2, -y, -z+1/2'
	'-x+1/2, -z, -y+1/2'
	'-x-1/4, -z-1/4, y'
	'-x-1/4, y+1/2, -z+1/4'
	'-x, z-1/4, y-1/4'
	'-x, y+1/4, z+1/4'
	'-x+1/4, -y+1/4, z'
	'-x+1/4, z+1/2, -y-1/4'
	'-y+1/2, -x, -z+1/2'
	'-y+1/2, -z, -x+1/2'
	'-y-1/4, -x-1/4, z'
	'-y-1/4, z+1/2, -x+1/4'
	'-y, z+1/4, x+1/4'
	'-y, x-1/4, z-1/4'
	'-y+1/4, -z+1/4, x'
	'-y+1/4, x+1/2, -z-1/4'
	'-z+1/2, -x, -y+1/2'
	'-z+1/2, -y, -x+1/2'
	'-z-1/4, -y-1/4, x'
	'-z-1/4, x+1/2, -y+1/4'
	'-z, y-1/4, x-1/4'
	'-z, x+1/4, y+1/4'
	'-z+1/4, -x+1/4, y'
	'-z+1/4, y+1/2, -x-1/4'
	'z+1/2, y, x+1/2'
	'z+1/2, x, y+1/2'
	'z-1/4, -y+1/2, x+1/4'
	'z-1/4, x-1/4, -y'
	'z, -x-1/4, -y-1/4'
	'z, -y+1/4, -x+1/4'
	'z+1/4, -x+1/2, y-1/4'
	'z+1/4, y+1/4, -x'
	'y+1/2, z, x+1/2'
	'y+1/2, x, z+1/2'
	'y-1/4, -x+1/2, z+1/4'
	'y-1/4, z-1/4, -x'
	'y, -x+1/4, -z+1/4'
	'y, -z-1/4, -x-1/4'
	'y+1/4, -z+1/2, x-1/4'
	'y+1/4, x+1/4, -z'
	'x+1/2, z, y+1/2'
	'x+1/2, y, z+1/2'
	'x-1/4, -z+1/2, y+1/4'
	'x-1/4, y-1/4, -z'
	'x, -y-1/4, -z-1/4'
	'x, -z+1/4, -y+1/4'
	'x+1/4, -y+1/2, z-1/4'
	'x+1/4, z+1/4, -y'
	'-x, -y+1/2, -z+1/2'
	'-x, -z+1/2, -y+1/2'
	'-x+1/4, -z+1/4, y'
	'-x+1/4, y, -z+1/4'
	'-x+1/2, z+1/4, y-1/4'
	'-x+1/2, y-1/4, z+1/4'
	'-x-1/4, -y-1/4, z'
	'-x-1/4, z, -y-1/4'
	'-y, -x+1/2, -z+1/2'
	'-y, -z+1/2, -x+1/2'
	'-y+1/4, -x+1/4, z'
	'-y+1/4, z, -x+1/4'
	'-y+1/2, z-1/4, x+1/4'
	'-y+1/2, x+1/4, z-1/4'
	'-y-1/4, -z-1/4, x'
	'-y-1/4, x, -z-1/4'
	'-z, -x+1/2, -y+1/2'
	'-z, -y+1/2, -x+1/2'
	'-z+1/4, -y+1/4, x'
	'-z+1/4, x, -y+1/4'
	'-z+1/2, y+1/4, x-1/4'
	'-z+1/2, x-1/4, y+1/4'
	'-z-1/4, -x-1/4, y'
	'-z-1/4, y, -x-1/4'
	'z, y+1/2, x+1/2'
	'z, x+1/2, y+1/2'
	'z+1/4, -y, x+1/4'
	'z+1/4, x+1/4, -y'
	'z+1/2, -x+1/4, -y-1/4'
	'z+1/2, -y-1/4, -x+1/4'
	'z-1/4, -x, y-1/4'
	'z-1/4, y-1/4, -x'
	'y, z+1/2, x+1/2'
	'y, x+1/2, z+1/2'
	'y+1/4, -x, z+1/4'
	'y+1/4, z+1/4, -x'
	'y+1/2, -x-1/4, -z+1/4'
	'y+1/2, -z+1/4, -x-1/4'
	'y-1/4, -z, x-1/4'
	'y-1/4, x-1/4, -z'
	'x, z+1/2, y+1/2'
	'x, y+1/2, z+1/2'
	'x+1/4, -z, y+1/4'
	'x+1/4, y+1/4, -z'
	'x+1/2, -y+1/4, -z-1/4'
	'x+1/2, -z-1/4, -y+1/4'
	'x-1/4, -y, z-1/4'
	'x-1/4, z-1/4, -y'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu   0 0.8354 0.2903 0.3354 1 10
Zr1 Zr   0 0.7815 0.2356 0.4685 1 10
O1 O   0 0.8548 0.3139 0.3548 1 10
O2 O   0 0.8161 0.2664 0.3161 1 10
O3 O   0 0.8163 0.3163 0.3163 1 10
O4 O   0 0.8504 0.2609 0.3504 1 10
O5 O   0 0.7876 0.2564 0.4338 1 10
O6 O   0 0.8139 0.2155 0.4829 1 10
O7 O   0 0.7743 0.2743 0.4757 1 10
O8 O   0 0.742 0.242 0.4616 1 10
N1 N   0 0.8102 0.2922 0.3638 1 10
C1 C   0 0.8073 0.2772 0.385 1 10
C2 C   0 0.7862 0.2862 0.3989 1 10
C3 C   0 0.7759 0.2759 0.4236 1 10
Ow1 O   0 -0.07111739 0.2242827 0.1863319 1 2
Ow2 O   0 -0.3648204 0.08363016 -0.5456681 1 2
Ow3 O   0 -0.4335198 0.122719 -0.9652473 0.4986942 2
Ow4 O   0 -0.7293502 -0.4424496 -0.158819 1 2