#*********************************************************************************
#
# 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 and L.B. McCusker,
# Database of Zeolite Structures: http://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