#*********************************************************************************
#
# 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, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: https://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