#*********************************************************************************
#
# Crystallographic Information File for ITQ-40, as-made
#
# Reference :
# Zou, X.D.
# private communication, , , (2013)
#
#
# 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_ITQ-40_as-made
_chemical_name_systematic 'ITQ-40, as-made'
_cell_length_a 16.4065
_cell_length_b 16.4065
_cell_length_c 32.2531
_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 0.47402 0.33304 0.031227 0.98 0.27
Ge1 Ge 0.47402 0.33304 0.031227 0.98 0.73
Si2 Si 0.36952 0.43704 0.062059 1.05 0.248
Ge2 Ge 0.36952 0.43704 0.062059 1.05 0.752
Si3 Si 0.22553 0.45106 0.11723 0.96 0.342
Ge3 Ge 0.22553 0.45106 0.11723 0.96 0.658
Si4 Si 0.27344 0.54689 0.20378 1.38 0.116
Ge4 Ge 0.27344 0.54689 0.20378 1.38 0.884
Si5 Si 0.3333 0.6667 0.08052 1.19 1
O1 O 0.4368 0.3119 -0.0184 4.43 1
O2 O 0.58981 0.41019 0.03782 4.56 1
O3 O 0.4557 0.22785 0.05128 1.91 1
O4 O 0.4043 0.3553 0.0622 4.22 1
O5 O 0.45592 0.54408 0.07866 4.31 1
O6 O 0.28376 0.39563 0.10014 1.78 1
O7 O 0.22424 0.4485 0.16961 2.19 1
O8 O 0.39362 0.60638 0.18904 2.27 1
O9 O 0.24035 0.4807 0.25 1.9 1
O10 O 0.27991 0.5598 0.09632 2.55 1
O11 O 0.3333 0.6667 0.0312 5.13 1
F1 F 0.5 0.5 0 7.26 1
F2 F 0.3333 0.6667 0.25 5.53 1
# End of data for ITQ-40_as-made