#*********************************************************************************
#
# Crystallographic Information File for Decamethonium DAF-1 
#
# Reference :
#   Wright, P.A., Jones, R.H., Natarajan, S., Bell, R.G., Chen, J.S., Hursthouse, M.B. and Thomas, J.M.
#   Chem. Commun., , 633-635, (1993)
#
# 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_Decamethonium_DAF-1
_chemical_name_systematic 'Decamethonium DAF-1'

_cell_length_a      22.351
_cell_length_b      22.351
_cell_length_c      21.693 
_cell_angle_alpha   90 
_cell_angle_beta    90 
_cell_angle_gamma   120
_cell_formula_units_Z   1


_space_group.name_H-M_ref   'P 6/m m m'
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_space_group.IT_number  191 

 
 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
T1  Si  0.0803  0.3024  0.5  1.87  1
T2  Si  0.1471  0.4356  0.1836  1.88  1
T3  Si  0.0816  0.471  0.294  1.8  1
T4  Si  0.0811  0.4703  0.0727  2.27  1
T5  Si  0.1217  0.3812  0.3706  1.97  1
T6  Si  0.0782  0.2904  0.2486  2.05  1
O1  O  0.0993  0.3514  0.1995  3.71  1
O2  O  0.0923  0.352  0.4391  4.1  1
O3  O  0.1063  0.443  0.3533  3.48  1
O4  O  0.1306  0.4517  0.1122  3.49  1
O5  O  0.1298  0.4794  0.2351  4.37  1
O6  O  0.0847  0.3203  0.3175  3.98  1
O7  O  0  0.2363  0.5  3.29  1
O8  O  0.1375  0.275  0.5  4.37  1
O9  O  0  0.2285  0.2361  2.88  1
O10  O  0  0.4158  0.879  4.33  1
O11  O  0  0.4188  0.2775  3.55  1
O12  O  0.0953  0.4615  0  3.76  1
O13  O  0.2295  0.459  0.1903  3.45  1
O14  O  0.0935  0.5468  0.3133  2.78  1
O15  O  0.205  0.4101  0.3678  2.8  1
O16  O  0.1293  0.2586  0.2404  2.8  1
O17  O  0.0974  0.5487  0.0867  4.36  1
C1  C  0.5  0  0.5  11.84  1
C2  C  0.4453  0.0246  0.5  11.84  0.3333
C3  C  0.5197  0.0394  0.4403  11.84  0.3333
C4  C  0.66667  0.33333  0.2688  11.84  1
C5  C  0.6406  0.2811  0.3088  11.84  0.3333
C6  C  0.5949  0.2974  0.3129  9.67  0.3333

# End of data for Decamethonium_DAF-1