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#
# Crystallographic Information File for ITQ-1, pure silica, calcined
#
# Reference :
# Camblor, M.A., Corma, A., Díaz-Cabañas, M.-J. and Baerlocher, Ch.
# J. Phys. Chem. B, 102, 44-51, (1998)
#
#
# 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/
#
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data_ITQ-1_pure_silica_calcined
_chemical_name_systematic 'ITQ-1, pure silica, calcined'
_cell_length_a 14.2081
_cell_length_b 14.2081
_cell_length_c 24.945
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P 6/m m m'
_symmetry_space_group_name_H-M 'P 6/m m m'
_symmetry_space_group_name_Hall '-P 6 2'
_space_group.IT_number 191
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 0.6667 0.3333 0.0633 1.1 1
Si2 Si 0.4685 0.2342 0.1356 1.1 1
Si3 Si 0.3904 0 0.1607 1.1 1
Si4 Si 0.6667 0.3333 0.2108 1.1 1
Si5 Si 0.6667 0.3333 0.3404 1.1 1
Si6 Si 0.3895 0 0.2872 1.1 1
Si7 Si 0.4215 0.2108 0.347 1.1 1
Si8 Si 0.2544 0.1272 0.4407 1.1 1
O1 O 0.6667 0.3333 0 1.5 1
O2 O 0.5411 0.2705 0.0822 1.5 1
O3 O 0.3942 0.1048 0.1348 1.5 1
O4 O 0.5453 0.2726 0.1882 1.5 1
O5 O 0.6667 0.3333 0.2755 1.5 1
O6 O 0.3763 0 0.2239 1.5 1
O7 O 0.5 0 0.1449 1.5 1
O8 O 0.5 0 0.3021 1.5 1
O9 O 0.3945 0.1063 0.3116 1.5 1
O10 O 0.5469 0.2735 0.3638 1.5 1
O11 O 0.3536 0.1768 0.4014 1.5 1
O12 O 0.1835 0 0.43 1.5 1
O13 O 0.3017 0.1508 0.5 1.5 1
# End of data for ITQ-1_pure_silica_calcined