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# Crystallographic Information File for AlPO-91, calcined dehydrated
#
# 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 and D.H. Brouwer
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
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data_AlPO-91_calcined_dehydrated
_chemical_name_systematic 'AlPO-91, calcined dehydrated'
_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_calcined_dehydrated