#*********************************************************************************
#
# Crystallographic Information File for AlPO-57
#
# Reference :
# Broach, R.W., Greenlay, N., Jakubszak, P., Knight, L.M., Miller, S.R., Mowat, J.P.S., Stanczyk, J. and Lewis, G.J.
# Microporous Mesoporous Mat., 189, 49-63, (2014)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#**********************************************************************************
data_AlPO-57
_chemical_name_systematic 'AlPO-57'

_cell_length_a 13.3538
_cell_length_b 13.3538
_cell_length_c 25.5664
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P -3 c 1'
_symmetry_space_group_name_H-M 'P -3 c 1'
_symmetry_space_group_name_Hall '-P 3 2"c'
_space_group.IT_number 165

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
Al1 Al 0.4363 0.0971 0.04256 1.87 0.681
Al2 Al 0.428 0.0958 0.66266 1.87 0.706
Al3 Al 0.2386 0 0.25 1.87 0.768
Zn1 Zn 0.4363 0.0971 0.04256 1.87 0.319
Zn2 Zn 0.428 0.0958 0.66266 1.87 0.294
Zn3 Zn 0.2386 0 0.25 1.87 0.232
P1 P 0.4328 0.0957 0.16184 1.87 1
P2 P 0.4299 0.1016 0.53896 1.87 1
P3 P 0.2439 0 0.75 1.87 1
O1 O 0.3419 -0.0012 0.5066 3 1
O2 O 0.5838 0.1398 0.0281 3 1
O3 O 0.4061 0.2097 0.027 3 1
O4 O 0.3927 0.0454 0.1075 3 1
O5 O 0.2179 0.1222 0.2573 3 1
O6 O 0.5462 0.0744 0.681 3 1
O7 O 0.4712 0.247 0.6692 3 1
O8 O 0.2963 0.0046 0.6973 3 1
O9 O 0.3333 0.0179 0.1969 3 1
O10 O 0.3898 0.0665 0.59434 3 1
N1 N 0.0698 -0.0326 0.1039 3.95 0.33333
C11 C 0.0534 0.0504 0.0703 3.95 0.5
C12 C 0.077 -0.132 0.0785 3.95 0.5
C13 C -0.0251 -0.0739 0.1441 3.95 0.444
C14 C 0.1889 0.0149 0.1281 3.95 0.444
C15 C -0.1442 -0.093 0.1345 3.95 0.444
C16 C 0.11 0.1764 0.0846 3.95 0.444
N2 N 0.3242 0.6893 0.1758 3.95 0.3333
C21 C 0.243 0.739 0.1751 3.95 0.5
C22 C 0.4097 0.7527 0.1308 3.95 0.5
C23 C 0.237 0.5613 0.1672 3.95 0.444
C24 C 0.3783 0.712 0.2298 3.95 0.444
C25 C 0.227 0.754 0.1173 3.95 0.444
C26 C 0.189 0.54 0.112 3.95 0.444
# End of data for AlPO-57