#*********************************************************************************
#
# Crystallographic Information File for GaGeO-CJ63
#
# Reference :
# Han, Y., Li, Y., Yu, J. and Xu, R.
# Angew. Chem. Int. Ed., 50, 3003-3005, (2011)
#
#
# 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_GaGeO-CJ63
_chemical_name_systematic 'GaGeO-CJ63'

_cell_length_a 16.5716
_cell_length_b 16.5716
_cell_length_c 16.5716
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P a -3'
_symmetry_space_group_name_H-M 'P a -3'
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_space_group.IT_number 205

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
Ga1 Ga 0.84078 0.06714 0.07681 1.42 0.33
Ge1 Ge 0.84078 0.06714 0.07681 1.42 0.67
Ga2 Ga 0.86187 0.25744 0.08795 1.34 0.33
Ge2 Ge 0.86187 0.25744 0.08795 1.34 0.67
O1 O 0.9276 0.2882 0.1671 2.41 1
O2 O 0.8174 0.1642 0.116 2.37 1
O3 O 0.9218 0.0257 0.1328 2.29 1
O4 O 0.7558 0.003 0.0842 2.64 1
Ni1 Ni 0.83408 0.83408 0.83408 1.8 1
C1 C 0.6826 0.9217 0.8326 9.32 1
H1A H 0.672 0.934 0.7764 11.13 1
H1B H 0.632 0.9282 0.8613 11.13 1
C2 C 0.8607 0.734 0.9786 5.29 1
H2C H 0.9183 0.7254 0.9851 6.32 1
H2D H 0.835 0.7216 0.0297 6.32 1
N1 N 0.7041 0.8394 0.8371 4.66 1
H1C H 0.6831 0.812 0.7952 5.6 1
H1D H 0.6854 0.8175 0.8832 5.6 1
N2 N 0.8466 0.8181 0.9593 2.6 1
H2A H 0.8882 0.8481 0.9773 3.08 1
H2B H 0.8015 0.8351 0.9844 3.08 1
# End of data for GaGeO-CJ63