#*********************************************************************************
#
# Crystallographic Information File for MAPO-39
#
# Reference :
# Baur, W.H., Joswig, W., Kassner, D., Bieniok, A., Finger, G. and Kornatowski, J.
# Z. Kristallogr., 214, 154-159, (1999)
#
#
# 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_MAPO-39
_chemical_name_systematic 'MAPO-39'

_cell_length_a 13.2088
_cell_length_b 13.2088
_cell_length_c 5.2771
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'I 4/m'
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_space_group_name_Hall '-I 4'
_space_group.IT_number 87

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
P1 P 0.21631 0.38206 0 2.4 0.898
P2 P 0.1226 0.4167 0 1.2 0.04
Al1 Al 0.37846 0.20842 0 2.5 0.4495
Al3+1 Al3+ 0.37846 0.20842 0 2.5 0.4495
Al2 Al 0.4104 0.1156 0 1.6 0.02
Al2+1 Al3+ 0.4104 0.1156 0 1.6 0.02
O1-1 O1- 0.31508 0.32477 0 4.6 0.959
O1-2 O1- 0.15488 0.35625 0.2302 6.8 1.008
O1-3 O1- 0.2418 0.49346 0 4.9 0.926
O1-31 O1- 0.187 0.511 0 3.3 0.04
O1-32 O1- 0.517 0.19 0 3.3 0.04
O1-41 O1- 0.015 0.445 0 3.3 0.04
C1 C 0.5 0.5 0.743 4.3 0.37
C2 C 0.449 0.522 0.5 45.8 0.82
C3 C 0.4857 0.513 0 23.7 0.259
C4 C 0.4676 0.0389 0 10.5 0.381
# End of data for MAPO-39