#*********************************************************************************
#
# Crystallographic Information File for ZEO-3, calcined 
#
# Reference :
#   Li, J., Gao, Z.R., Lin, Q.-F., Liu, C., Gao, F., Lin, C., Zhang, S., Deng, H., Mayoral, A., Fan, W., Luo, S., Chen, X., He, H., Camblor, M.A., Chen, F.-J., Yu, J.
#   Science, 379, 283-287, (2023)
#
# 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_ZEO-3_calcined
_chemical_name_systematic 'ZEO-3, calcined'

_cell_length_a      21.5046
_cell_length_b      21.2757
_cell_length_c      14.4638 
_cell_angle_alpha   90 
_cell_angle_beta    108.7196 
_cell_angle_gamma   90
_cell_formula_units_Z   1


_space_group.name_H-M_ref   'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_space_group.IT_number  15 

 
 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  0.411  0.5232  0.631  1  1
Si2  Si  0.7709  0.173  0.6486  1  1
Si4  Si  0.8278  0.034  0.4072  1  1
Si5  Si  0.6609  0.262  0.5821  1  1
Si7  Si  0.573  0.3607  0.6152  1  1
Si8  Si  0.5089  0.6298  0.6103  1  1
Si9  Si  0.8493  0.9255  0.2857  1  1
Si10  Si  0.7425  0.1318  0.4417  1  1
Si11  Si  0.6306  0.22  0.3727  1  1
Si3  Si  0.5  0.7401  0.75  1  1
Si6  Si  0.5  0.4158  0.75  1  1
O1  O  0.7103  0.2143  0.6543  1.2  1
O2  O  0.6084  0.2933  0.6253  1.2  1
O3  O  0.7621  0.0665  0.4041  1.2  1
O4  O  0.8659  0.0119  0.5176  1.2  1
O5  O  0.7977  0.1296  0.7435  1.2  1
O6  O  0.8627  0.9581  0.1914  1.2  1
O7  O  0.7421  0.1302  0.5518  1.2  1
O8  O  0.5415  0.3701  0.7004  1.2  1
O9  O  0.5606  0.2149  0.2902  1.2  1
O10  O  0.814  0.9755  0.337  1.2  1
O11  O  0.873  0.0823  0.3716  1.2  1
O12  O  0.4629  0.5809  0.6431  1.2  1
O13  O  0.5168  0.362  0.5089  1.2  1
O14  O  0.4496  0.4589  0.667  1.2  1
O15  O  0.6737  0.1589  0.376  1.2  1
O16  O  0.6246  0.2264  0.4801  1.2  1
O17  O  0.5085  0.6978  0.6629  1.2  1
O18  O  0.6676  0.2823  0.3548  1.2  1
O19  O  0.7017  0.3189  0.5593  1.2  1
O20  O  0.5834  0.6032  0.637  1.2  1

# End of data for ZEO-3_calcined