#*********************************************************************************
#
# Crystallographic Information File for ITQ-40, partially calcined
#
# Reference :
# Corma, A., Díaz-Cabañas, M.J., Rey, F., Afeworki, M., Dorset, D.L., Soled, S.L., Strohmaier, K.G.
# Proc. Natl. Acad. Sci., 107, 13997-14002, (2010)
#
#
# 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_partially_calcined
_chemical_name_systematic 'ITQ-40, partially calcined'
_cell_length_a 16.469
_cell_length_b 16.469
_cell_length_c 32.192
_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 0.4716 0.3314 0.0335 3.55 0.574
Ge1 Ge 0.4716 0.3314 0.0335 3.55 0.426
Si2 Si 0.366 0.4363 0.0628 3.55 0.574
Ge2 Ge 0.366 0.4363 0.0628 3.55 0.426
Si3 Si 0.2266 0.4531 0.1208 3.55 0.574
Ge3 Ge 0.2266 0.4531 0.1208 3.55 0.426
Si4 Si 0.2728 0.5456 0.2045 3.55 0.574
Ge4 Ge 0.2728 0.5456 0.2045 3.55 0.426
Si5 Si 0.33333 0.66667 0.0788 3.55 0.574
Ge5 Ge 0.33333 0.66667 0.0788 3.55 0.426
O1 O 0.466 0.2329 0.0514 14.13 1
O2 O 0.5818 0.4182 0.0415 14.13 1
O3 O 0.45 0.3237 0.9823 14.13 1
O4 O 0.405 0.3594 0.0624 14.13 1
O5 O 0.2907 0.4087 0.1022 14.13 1
O6 O 0.4624 0.5376 0.0753 14.13 1
O7 O 0.227 0.4539 0.1724 14.13 1
O8 O 0.2809 0.5618 0.1019 14.13 1
O9 O 0.2449 0.4899 0.25 14.13 1
O10 O 0.2219 0.611 0.2001 14.13 1
O11 O 0.33333 0.66667 0.0286 14.13 1
# End of data for ITQ-40_partially_calcined