#*********************************************************************************
#
# Crystallographic Information File for Mordenite 
#
# Reference : 
#   Gramlich, V.
#   Ph.D. Thesis, ETH, Zürich, Switzerland, , , (1971)
#
#
# CIF downloaded 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_Mordenite
_chemical_name_systematic 'Mordenite'

_cell_length_a      18.11
_cell_length_b      20.53
_cell_length_c      7.528 
_cell_angle_alpha   90 
_cell_angle_beta    90 
_cell_angle_gamma   90
_cell_formula_units_Z   1

_space_group.name_H-M_ref   'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_space_group.IT_number  63 

 
 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
NA1  Na  0  0.5  0  2.5  1
NA2  Na  0  0.4335  0.75  4.95  1
SI1  Si  0.19897  0.42771  0.5418  1.37  1
SI2  Si  0.19656  0.19092  0.5454  1.49  1
SI3  Si  0.0871  0.384  0.25  1.21  0.5
SI4  Si  0.0866  0.228  0.25  1.32  0.5
AL3  Al  0.0871  0.384  0.25  1.21  0.5
AL4  Al  0.0866  0.228  0.25  1.32  0.5
O1  O  0.1232  0.417  0.4292  3.09  1
O2  O  0.1226  0.1946  0.4262  2.95  1
O3  O  0.2632  0.3776  0.4887  3.63  1
O4  O  0.0974  0.3057  0.25  3.61  1
O5  O  0.1694  0.1946  0.75  3.62  1
O6  O  0.1769  0.4212  0.75  2.66  1
O7  O  0.2324  0.5  0.5  2.35  1
O8  O  0.25  0.25  0.5  4.72  1
O9  O  0  0.4071  0.25  2.17  1
O10  O  0  0.2061  0.25  3  1
H2O1  O2-(H2O)  0.04  0.303  0.75  16.32  0.5
H2O2  O2-(H2O)  0  0.181  0.75  13.84  1
H2O3  O2-(H2O)  0  0.094  0.502  21.32  1
H2O4  O2-(H2O)  0.109  0.03  0.75  17.5  1
H2O5  O2-(H2O)  0  -0.009  0.25  22.84  0.25

# End of data for Mordenite