#*********************************************************************************
#
# Crystallographic Information File for OSB-2
#
# Reference :
# Lillerud, K.P.
# private communication, , , (2004)
#
#
# 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_OSB-2
_chemical_name_systematic 'OSB-2'

_cell_length_a 13.7452
_cell_length_b 13.7452
_cell_length_c 30.654
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'I 4/m m m'
_symmetry_space_group_name_H-M 'I 4/m m m'
_symmetry_space_group_name_Hall '-I 4 2'
_space_group.IT_number 139

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 0.5 0 0.25 3.71 0.41
Be1 Be 0.5 0 0.25 3.71 0.59
Si2 Si 0.1133 0.1133 0 3.86 1
Si3 Si 0.3942 0 0.3322 3.47 0.692
Be3 Be 0.3942 0 0.3322 3.47 0.308
Si4 Si 0.2442 0.2442 0.04727 3.94 0.562
Be4 Be 0.2442 0.2442 0.04727 3.94 0.438
Si5 Si 0.25592 0.10666 0.38612 3.55 0.683
Be5 Be 0.25592 0.10666 0.38612 3.55 0.317
O1 O 0.5 0 0.3541 7.1 1
O2 O 0.1325 0 0 7.5 1
O3 O 0.1609 0.1609 0.0425 6.47 1
O4 O 0.3358 0.0948 0.3481 6.39 1
O5 O 0.4041 0 0.28027 5.92 1
O6 O 0.2222 0 0.4026 5.76 1
O7 O 0.3346 0.1993 0.07377 6 1
O8 O 0.162 0.162 0.3675 6.23 1
O9 O 0.2798 0.2798 0 6.15 1
K1 K 0 0 0.3914 7.73 0.84
K2 K 0.2552 0 0.5 11.3 0.9776
K3 K 0.3151 0 0.0798 11.6 0.6648
K4 K 0.293 -0.141 0.2276 26.8 0.2334
K5 K 0.112 0.112 0.1232 71.8 0.415
H2O1 O2-(H2O) -0.5 -0.03 0.5 30.7 0.59
H2O2 O2-(H2O) 0 0 0.5 16.5 1.08
H2O3 O2-(H2O) 0.061 0.061 0.4773 18.9 0.254
H2O4 O2-(H2O) -0.5 -0.106 0.5 41 1.05
H2O5 O2-(H2O) -0.538 0 0.557 22.8 0.139
H2O6 O2-(H2O) 0.138 0.138 0.2803 38.6 1.08
H2O7 O2-(H2O) 0 0.226 0.2441 29.2 0.51
H2O8 O2-(H2O) 0.131 0.226 0.1822 49.7 0.54
H2O11 O2-(H2O) 0.088 0.088 0.3043 34.7 0.254
H2O12 O2-(H2O) 0.257 0 0.1015 9.86 0.5
H2O13 O2-(H2O) 0 0 0.362 9.47 0.35
H2O14 O2-(H2O) 0.219 0.405 0.266 33.9 0.255
# End of data for OSB-2