#*********************************************************************************
#
# Crystallographic Information File for Offretite
#
# Reference :
# Alberti, A., Cruciani, G., Galli, E. and Vezzalini, G.
# Zeolites, 17, 457-461, (1996)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, D.H. Brouwer and B. Marler
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#**********************************************************************************
data_Offretite
_chemical_name_systematic 'Offretite'
_cell_length_a 13.331
_cell_length_b 13.331
_cell_length_c 7.593
_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 2'
_symmetry_space_group_name_H-M 'P -6 m 2'
_symmetry_space_group_name_Hall 'P -6 2'
_space_group.IT_number 187
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 0.0007 0.2334 0.2089 0.92 0.7
Si2 Si 0.0923 0.4236 0.5 0.71 0.7
Al1 Al 0.0007 0.2334 0.2089 0.92 0.3
Al2 Al 0.0923 0.4236 0.5 0.71 0.3
O1 O 0.0243 0.3486 0.3213 2.21 1
O2 O 0.0961 0.9039 0.2558 1.72 1
O3 O 0.8738 0.1262 0.2603 2.5 1
O4 O 0.0103 0.2718 0 2.46 1
O5 O 0.2286 0.7714 0.5 2.38 1
O6 O 0.457 0.543 0.5 2.01 1
K1 K 0 0 0.5 2.37 1
Mg1 Mg 0.3333 0.6667 0 1.62 1
Ca1 Ca 0.6667 0.3333 0.3947 2.25 0.32
Ca2 Ca 0.6667 0.3333 0.2812 6.61 0.34
O7 O 0.3333 0.6667 0.2676 2.1 1
O8 O 0.2446 0.7554 0 3.86 0.38
O9 O 0.167 0.5266 0 5.97 0.48
O10 O 0.7635 0.2365 0.5 6.43 1
O11 O -0.4369 0.4369 0.1881 10.2 1
O12 O 0.231 0.231 0 2.6 0.17
# End of data for Offretite