#*********************************************************************************
#
# Crystallographic Information File for TMA-E (Aiello and Barrer)
#
# Reference :
# Meier, W.M. and Groner, M.
# J. Solid State Chem., 37, 204-218, (1981)
#
#
# 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_TMA-E_(Aiello_and_Barrer)
_chemical_name_systematic 'TMA-E (Aiello and Barrer)'

_cell_length_a 13.28
_cell_length_b 13.28
_cell_length_c 15.21
_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
SI1 Si 0.233 0 0 0.9 0.739
SI2 Si 0.425 0.093 0.146 2.4 0.739
AL1 Al 0.233 0 0 0.9 0.261
AL2 Al 0.425 0.093 0.146 2.4 0.261
O1 O 0.309 -0.003 0.088 0.8 1
O2 O 0.212 0.106 0.006 0.5 1
O3 O 0.478 0.239 0.117 3.2 1
O4 O 0.399 0.081 0.25 2.6 1
O5 O 0.536 0.072 0.106 2 1
H2O1 O2-(H2O) 0.6667 0.3333 -0.003 5 0.87
H2O2 O2-(H2O) 0.461 -0.078 0.25 2 0.5
H2O3 O2-(H2O) 0.454 0.227 -0.122 5 0.91
H2O4 O2-(H2O) 0 0 -0.184 0.6 1.19
H2O5 O2-(H2O) 0.068 0.136 0.75 0.9 0.7
H2O6 O2-(H2O) 0.35 0.175 0.75 5 1.21
H2O7 O2-(H2O) 0.708 0.354 -0.073 2.1 0.49
# End of data for TMA-E_(Aiello_and_Barrer)