#*********************************************************************************
#
# Crystallographic Information File for AlPO-91 
#
# Reference :
#   Yuhas, B.D., Wilson, K.N., Sylejmani-Rekaliu, M., Mowat, J.P.S., Sinkler, W.
#   US Patent, , 10,336,622 B1, (2019)
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, D.H. Brouwer and B. Marler
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#*****************************************************************************************

data_AlPO-91
_chemical_name_systematic 'AlPO-91'

_cell_length_a      12.8814
_cell_length_b      12.8814
_cell_length_c      40.981 
_cell_angle_alpha   90 
_cell_angle_beta    90 
_cell_angle_gamma   120
_cell_formula_units_Z   1


_space_group.name_H-M_ref   'P -3 1 c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_space_group.IT_number  163 

 
 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  -0.243  -0.241  0.0362  4.6  1
Al2  Al  0.422  0.327  0.596  4.6  1
Al3  Al  -0.249  -0.249  0.6544  4.6  1
Al4  Al  0.328  0.418  0.7135  4.6  1
P1  P  0.239  0.242  0.5373  2.97  1
P2  P  -0.426  -0.3382  0.0939  2.97  1
P3  P  0.243  0.246  0.1565  2.97  1
P4  P  -0.3427  -0.422  0.2119  2.97  1
O1  O  0.112  0.2052  0.0405  3.9  1
O2  O  0.284  0.283  0.0031  3.9  1
O3  O  0.2567  0.134  0.0443  3.9  1
O4  O  0.317  0.341  0.0618  3.9  1
O5  O  -0.333  -0.361  0.5619  3.9  1
O6  O  0.464  0.542  0.0972  3.9  1
O7  O  0.219  0.4599  0.0963  3.9  1
O8  O  0.315  0.34  0.13  3.9  1
O9  O  -0.324  -0.341  0.6221  3.9  1
O10  O  0.118  0.2256  0.1557  3.9  1
O11  O  0.25  0.133  0.1504  3.9  1
O12  O  0.296  0.296  0.1895  3.9  1
O13  O  -0.318  -0.322  0.6893  3.9  1
O14  O  0.54  0.463  0.2019  3.9  1
O15  O  0.4486  0.211  0.2091  3.9  1
O16  O  0.377  0.3454  0.2529  3.9  1

# End of data for AlPO-91