#*********************************************************************************
#
# Crystallographic Information File for Chabazite
#
# Reference :
# Calligaris, M., Nardin, G. and Randaccio, L.
# Zeolites, 3, 205-208, (1983)
#
#
# 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_Chabazite
_chemical_name_systematic 'Chabazite'

_cell_length_a 9.459
_cell_length_b 9.459
_cell_length_c 9.459
_cell_angle_alpha 94.07
_cell_angle_beta 94.07
_cell_angle_gamma 94.07
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'R -3 m'
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_space_group_name_Hall '-P 3* 2'
_space_group.IT_number 166
_space_group.IT_coordinate_system_code 'R'

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
K1 K 0.2222 0.2222 0.2222 2.075 0.97
K2 K 0.5611 0.5611 0.2506 9.017 0.15
K3 K 0.5255 0.5255 0.1064 9.96 0.22
SI1 Si 0.1033 0.3331 0.8743 0.89 0.68
AL1 Al 0.1033 0.3331 0.8743 0.89 0.32
O1 O 0.2665 -0.2665 0 2.375 1
O2 O 0.1506 -0.1506 0.5 2.076 1
O3 O 0.2503 0.2503 0.893 2.216 1
O4 O 0.0204 0.0204 0.3193 2.213 1
H2O1 O2-(H2O) 0 0.5 0.5 12.633 0.61
H2O2 O2-(H2O) 0.7387 0.7387 0.4784 8.133 0.77
H2O3 O2-(H2O) 0.4469 0.4469 0.226 12.633 0.13
# End of data for Chabazite