#*********************************************************************************
#
# Crystallographic Information File for SAPO-40, as-made
#
# Reference :
# McCusker, L.B. and Baerlocher, Ch.
# Microporous Materials, 6, 51-54, (1996)
#
#
# 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_SAPO-40_as-made
_chemical_name_systematic 'SAPO-40, as-made'
_cell_length_a 21.9443
_cell_length_b 13.6911
_cell_length_c 14.2486
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P c c n'
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_space_group_name_Hall '-P 2ab 2ac'
_space_group.IT_number 56
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 0.086 0.1417 0.2174 1.03 1
Al2 Al 0.1778 0.3624 0.0553 1.03 1
Al3 Al -0.0119 0.3639 0.0615 1.03 1
Al4 Al 0.0833 0.0482 -0.0764 1.03 1
P1 P 0.0858 0.3652 0.2198 1.03 1
P2 P 0.1804 0.1295 0.0587 1.03 1
P3 P -0.0125 0.142 0.0587 1.03 1
P4 P 0.0836 0.4489 -0.0808 1.03 1
O1 O 0.0954 0.2605 0.2514 0.79 1
O2 O 0.1471 0.105 0.1506 0.79 1
O3 O 0.0207 0.1285 0.1529 0.79 1
O4 O 0.0812 0.0682 0.3134 0.79 1
O5 O 0.1372 0.3945 0.1554 0.79 1
O6 O 0.0265 0.377 0.1677 0.79 1
O7 O 0.0857 0.4322 0.3036 0.79 1
O8 O 0.1751 0.2388 0.0401 0.79 1
O9 O 0.2525 0.4007 0.0687 0.79 1
O10 O 0.1454 0.419 -0.041 0.79 1
O11 O 0.1521 0.0719 -0.0229 0.79 1
O12 O -0.0369 0.246 0.0526 0.79 1
O13 O 0.0341 0.3867 -0.0342 0.79 1
O14 O -0.0741 0.4414 0.0607 0.79 1
O15 O 0.0297 0.1238 -0.026 0.79 1
O16 O -0.0659 0.072 0.055 0.79 1
N N 0.25 -0.25 -0.008 5.53 1
C1 C 0.1994 -0.2871 0.0541 5.53 1
C2 C 0.1726 -0.2012 0.113 5.53 1
C3 C 0.1186 -0.2388 0.1727 5.53 1
C4 C 0.2243 -0.169 -0.0669 5.53 1
C5 C 0.273 -0.1304 -0.1357 5.53 1
C6 C 0.2487 -0.0377 -0.1838 5.53 1
H11 H 0.1665 -0.316 0.0142 4.74 1
H12 H 0.2158 -0.3382 0.0972 4.74 1
H21 H 0.158 -0.1485 0.0698 4.74 1
H22 H 0.2049 -0.1744 0.1552 4.74 1
H31 H 0.1332 -0.2913 0.216 4.74 1
H32 H 0.0863 -0.2656 0.1304 4.74 1
H33 H 0.1014 -0.1836 0.2103 4.74 1
H41 H 0.2107 -0.1145 -0.025 4.74 1
H42 H 0.1886 -0.194 -0.1032 4.74 1
H51 H 0.3111 -0.1145 -0.1004 4.74 1
H52 H 0.2819 -0.1812 -0.1841 4.74 1
H61 H 0.2307 0.0069 -0.1353 4.74 1
H62 H 0.2165 -0.0559 -0.2303 4.74 1
H63 H 0.2828 -0.0035 -0.2167 4.74 1
# End of data for SAPO-40_as-made