#*********************************************************************************
#
# Crystallographic Information File for UiO-20
#
# Reference :
# Kongshaug, K.O., Fjellvåg, H. and Lillerud, K.P.
# Chem. Mater., 12, 1095-1099, (2000)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
#**********************************************************************************
data_UiO-20
_chemical_name_systematic 'UiO-20'

_cell_length_a 20.9098
_cell_length_b 17.8855
_cell_length_c 14.7913
_cell_angle_alpha 90
_cell_angle_beta 134.842
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_space_group.IT_number 15

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg1 Mg 0.6337 0.5791 0.8697 0.71 1
Mg2 Mg 0.1339 0.5828 0.8798 0.71 1
Mg3 Mg 0.5134 0.6686 0.3938 0.63 1
Mg4 Mg 0.0011 0.6701 0.3846 0.79 1
P1 P 0.488 0.645 0.5859 0.71 1
P2 P 0.8503 0.6002 0.1141 0.63 1
P3 P 0.6496 0.3955 0.8964 0.71 1
P4 P -0.0044 0.6504 0.5961 0.63 1
O1 O 0.5787 0.5965 0.9299 1.58 1
O2 O 0.0369 0.7735 0.4253 1.18 1
O3 O 0.5851 0.6279 0.7143 1.34 1
O4 O 0.4803 0.6232 0.4771 0.87 1
O5 O 0.9112 0.6126 0.0934 1.5 1
O6 O 0.8792 0.651 0.2222 1.11 1
O7 O 0.8516 0.5192 0.1478 0.87 1
O8 O 0.7528 0.6233 -0.0102 1.11 1
O9 O 0.6387 0.4745 0.8498 1.18 1
O10 O 0.5918 0.3403 0.785 1.03 1
O11 O 0.7491 0.3707 0.9848 0.87 1
O12 O 0.6227 0.3894 0.9709 1.18 1
O13 O 0.0852 0.6474 0.7371 1.26 1
O14 O -0.0463 0.7283 0.5554 0.87 1
O15 O 0.9297 0.5921 0.571 1.26 1
O16 O 0.014 0.6254 0.5161 0.79 1
N1 N 0.1204 0.501 0.6262 1.03 1
N2 N 0.6261 0.5053 0.6242 1.11 1
N3 N 0.7586 0.2534 0.1335 1.03 1
N4 N 0.7341 0.7513 0.1062 1.18 1
C1 C 0.7169 0.4716 0.7168 1.11 1
C2 C 0.2119 0.5328 0.7085 1.11 1
C3 C 0.7604 0.2203 0.2269 0.87 1
C4 C 0.7403 0.7825 0.204 1.03 1
# End of data for UiO-20