#***************************************************************************
#
# Crystallographic Information File for 2-aminopentane Nonasil
#
# Marler, B., Dehnbostel, N., Eulert, H.-H., Gies, H. and Liebau, F.
# J. Incl. Phenom.,  4,  339-349  (1986)
#
# CIF taken 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_NON
_chemical_name_systematic
'2-aminopentane Nonasil'
_chemical_formula_structural
'|C₃₆| [Si₈₈O₁₇₆]'

_cell_length_a    22.232
_cell_length_b    15.058
_cell_length_c    13.627
_cell_angle_alpha    90
_cell_angle_beta    90
_cell_angle_gamma    90
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M    'Fmmm'

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
SI1  Si  0.3745  0.1635  0.3103  1.66  1.0
SI2  Si  0.2798  0.5000  0.5000  2.05  1.0
SI3  Si  0.2950  0.3270  0.0000  2.84  1.0
SI4  Si  0.5000  0.1051  0.6156  0.32  1.0
SI5  Si  0.3173  0.5000  0.2831  2.29  1.0
O1  O  0.3356  0.3282  0.9056  5.13  1.0
O2  O  0.4427  0.1462  0.3374  1.97  1.0
O3  O  0.3520  0.4050  0.2525  10.11  1.0
O4  O  0.2702  0.4329  0.0000  12.79  1.0
O5  O  0.3197  0.5000  0.5937  3.4  1.0
O6  O  0.3667  0.2500  0.2500  17.13  1.0
O7  O  0.0000  0.0000  0.1392  2.05  1.0
O8  O  0.5000  0.1155  0.5000  0.39  1.0
O9  O  0.2500  0.0000  0.2500  1.82  1.0
O10  O  0.2500  0.2500  0.0000  9.95  1.0
C1  C  0.5000  0.4489  0.5700  19.11  1.0
C2  C  0.4659  0.3547  0.5000  10.11  1.0
C3  C  0.0000  0.0000  0.5000  32.37  1.0

# End of data for 2-aminopentane Nonasil