#*********************************************************************************
#
# Crystallographic Information File for Erionite
#
# Reference :
# Gard, J.A. and Tait, J.M.
# Proc. 3rd Int. Conf. Molecular Sieves, , pp. 94-99, (1973)
#
#
# 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_Erionite
_chemical_name_systematic 'Erionite'
_cell_length_a 13.27
_cell_length_b 13.27
_cell_length_c 15.05
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P 63/m m c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_space_group_name_Hall '-P 6c 2c'
_space_group.IT_number 194
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 0.3333 0.6667 0.14 3 0.3
NA2 Na 0.5 0 0 3.1 0.11
K1 K 0 0 0.25 1.98 1
MG Mg 0.66667 0.33333 0.203 3 0.175
CA1 Ca 0.3333 0.6667 0.14 3 0.07
CA2 Ca 0.5 0 0 3.1 0.04
CA3 Ca 0.66667 0.33333 0.073 3.6 0.195
SI1 Si 0.00021 0.2335 0.10446 0.9 0.75
SI2 Si 0.0935 0.4245 0.25 1.1 0.75
AL1 Al 0.00021 0.2335 0.10446 0.9 0.25
AL2 Al 0.0935 0.4245 0.25 1.1 0.25
O1 O 0.0267 0.3493 0.161 2.42 1
O2 O 0.0979 0.1957 0.1264 1.65 1
O3 O 0.1258 0.2516 0.6339 1.9 1
O4 O 0.2638 0 0 2.45 1
O5 O 0.2293 0.4585 0.25 2.1 1
O6 O 0.4603 0.9206 0.25 2.8 1
H2O1 O2-(H2O) 0.489 0.245 0.25 4.6 0.34
H2O2 O2-(H2O) 0.249 0.497 0.016 1.9 0.11
H2O3 O2-(H2O) 0.895 0.448 0.095 4.2 0.23
# End of data for Erionite