#*********************************************************************************
#
# 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, D.H. Brouwer and B. Marler
# 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