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Originally posted by zcy800204 at 2011-06-16 10:49:25:
#***************************************************************************
#
# Crystallographic Information File for ZSM-12, Calcined
#
# Fyfe, C.A., Gies, H., Kokotailo, G.T., Marler, B. and ...

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huanghl2010(½ð±Ò+1):лл²ÎÓë
huanghl2010(½ð±Ò+5): лл£¡ 2011-06-16 21:51:11
huanghl2010(½ð±Ò+4): 2011-06-16 21:53:01
#***************************************************************************
#
# Crystallographic Information File for ZSM-12, Calcined
#
# Fyfe, C.A., Gies, H., Kokotailo, G.T., Marler, B. and Cox, D.E.
# J. Phys. Chem.,  94,  3718-3721  (1990)
#
# 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_MTW
_chemical_name_systematic
'ZSM-12, Calcined'
_chemical_formula_structural
'[Si56O112]'

_cell_length_a    24.8633
_cell_length_b    5.01238
_cell_length_c    24.3275
_cell_angle_alpha    90
_cell_angle_beta    107.7215
_cell_angle_gamma    90
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M    'C12/c1'

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  0.4402  0.5319  0.4129  0  1
SI2  Si  0.0678  -0.0708  0.4589  0  1
SI3  Si  0.3754  0.0320  0.3609  0  1
SI4  Si  0.1338  0.4218  0.4484  0  1
SI5  Si  0.2836  0.0822  0.4275  0  1
SI6  Si  0.2139  0.5853  0.3832  0  1
SI7  Si  0.2869  0.0100  0.2463  0  1
O1  O  0.4280  0.5053  0.4730  0  1
O2  O  0.5034  0.4725  0.4225  0  1
O3  O  0.4245  0.8220  0.3872  0  1
O4  O  0.3301  -0.0045  0.3956  0  1
O5  O  0.0841  -0.3624  0.4513  0  1
O6  O  0.3452  -0.0218  0.2972  0  1
O7  O  0.2504  0.2441  0.2629  0  1
O8  O  0.2602  0.3716  0.4078  0  1
O9  O  0.1554  0.5101  0.3911  0  1
O10  O  0.1853  0.4480  0.5026  0  1
O11  O  0.2997  0.0905  0.1886  0  1
O12  O  0.3995  0.3370  0.3702  0  1
O13  O  0.1069  0.1372  0.4394  0  1
O14  O  0.2343  0.8828  0.4093  0  1

# End of data for ZSM-12, Calcined
2Â¥2011-06-16 10:49:25
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