#*********************************************************************************
#
# Crystallographic Information File for IPC-4
#
# Reference :
# Roth, W.J., Nachtigall, P., Morris, R.E., Wheatley, P.S., Seymour, V.R., Ashbrook, S.E., Chlubna, P., Grajciar, L., Polozij, M., Zukal, A., Shvets, O. and Cejka, J.
# Nature Chemistry, , 628-633, (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_IPC-4
_chemical_name_systematic 'IPC-4'

_cell_length_a 20.114
_cell_length_b 13.956
_cell_length_c 12.351
_cell_angle_alpha 90
_cell_angle_beta 114.8
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'C 1 m 1'
_symmetry_space_group_name_H-M 'C 1 m 1'
_symmetry_space_group_name_Hall 'C -2y'
_space_group.IT_number 8

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 0.4804 0.8046 0.3859 3.24 1
Si2 Si 0.0761 0.1988 0.8576 3.24 1
Si3 Si 0.8481 0.798 0.8542 3.24 1
Si4 Si 0.8406 0.8001 0.5996 3.24 1
Si5 Si 0.8265 0.7945 0.2418 3.24 1
Si6 Si 0.7599 0.7042 0.9811 3.24 1
Si7 Si 0.7471 0.6928 0.3717 3.24 1
Si8 Si 0.4789 0.8073 0.6312 3.24 1
Si9 Si 0.5012 0.795 0.0076 3.24 1
Si10 Si 0.565 0.3004 0.2579 3.24 1
Si11 Si 0.4523 0 0.9413 3.24 1
Si12 Si 0.8795 0 0.3199 3.24 1
Si13 Si 0.3978 0.5 0.9357 3.24 1
Si14 Si 0.4988 0.5 0.8139 3.24 1
Si15 Si 0.3651 0.5 0.5609 3.24 1
Si16 Si 0.4826 0.5 0.2031 3.24 1
Si17 Si 0.9326 0.5 0.3243 3.24 1
Si18 Si 0.8275 0.5 0.433 3.24 1
Si19 Si 0.9153 0.5 0.6768 3.24 1
Si20 Si 0.8365 0.5 0.0556 3.24 1
O1 O 0.4812 0.9077 0.3316 3.71 1
O2 O 0.5499 0.766 0.7443 3.71 1
O3 O 0.4218 0.7513 0.9485 3.71 1
O4 O 0.4168 0.7278 0.6008 3.71 1
O5 O 0.0485 0.093 0.8259 3.71 1
O6 O 0.0379 0.2377 0.3571 3.71 1
O7 O 0.0374 0.2723 0.1489 3.71 1
O8 O 1.0021 0.4063 -0.0174 3.71 1
O9 O 0.0313 0.0943 0.2145 3.71 1
O10 O 0.0496 0.2401 0.9522 3.71 1
O11 O 0.9574 0.4064 0.6662 3.71 1
O12 O 1.0016 0.315 0.5226 3.71 1
O13 O 0.8498 0.9082 0.8763 3.71 1
O14 O 0.7805 0.5923 0.3652 3.71 1
O15 O 0.7831 0.7507 0.8831 3.71 1
O16 O 0.7935 0.7612 0.1033 3.71 1
O17 O 0.6687 0.7024 0.9246 3.71 1
O18 O 0.6555 0.6913 0.3166 3.71 1
O19 O 0.8361 0.9071 0.2511 3.71 1
O20 O 0.7872 0.5943 0.0047 3.71 1
O21 O 0.7676 0.7677 0.2932 3.71 1
O22 O 0.8183 0.9067 0.5565 3.71 1
O23 O 0.8393 0.7784 0.7246 3.71 1
O24 O 0.7792 0.7291 0.5055 3.71 1
O25 O 0.9006 0.7406 0.3178 3.71 1
O26 O 0.9159 0 0.0751 3.71 1
O27 O 0.9557 0 0.3078 3.71 1
O28 O 0.4705 0.5 0.9158 3.71 1
O29 O 0.4341 0.5 0.6858 3.71 1
O30 O 0.9074 0.5 0.8003 3.71 1
O31 O 0.8661 0.5 0.1955 3.71 1
O32 O 0.8992 0.5 1.0086 3.71 1
O33 O 0.9043 0.5 0.426 3.71 1
O34 O 0.8366 0.5 0.5673 3.71 1
O35 O 0.8904 0 0.4544 3.71 1
# End of data for IPC-4