data_SSZ-33_A

#***********************************************************************************************
#
# CIF taken from the IZA-SC Database of Disordered Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, H. Gies und B. Marler
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#***********************************************************************************************



_cell_length_a                  13.302630
_cell_length_b                  12.593370
_cell_length_c                  21.312330
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'P m n a'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,-y,1/2+z'
'1/2-x,+y,1/2-z'
'+x,-y,-z'
'-x,-y,-z'
'1/2+x,+y,1/2-z'
'1/2+x,-y,1/2+z'
'-x,+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1   Si    0.11502    0.2118     0.0733
Si2   Si    0.11625    0.16311    0.92784
Si3   Si    0.20006    0.02752    0.15002
Si4   Si    0.1182     0.45782    0.06917
Si5   Si    0.19645    0.3594     0.84918
Si6   Si    0.11482    0.95589    0.27577
Si7   Si    0.11542    0.71121    0.27876
O1    O     0.18526    0.14366    0.11982
O2    O     0.12489    0.16563    0.00317
O3    O     0.14886    0.33449    0.07468
O4    O     0.0        0.2024     0.0962
O5    O     0.16386    0.27023    0.8993
O6    O     0.17762    0.06194    0.90205
O7    O     0.0        0.15345    0.90755
O8    O     0.31411    0.01566    0.17433
O9    O     0.12442    0.01265    0.20834
O10   O     0.0        0.47225    0.08252
O11   O     0.14554    0.5        0.0
O12   O     0.18118    0.52485    0.12015
O13   O     0.31271    0.34345    0.83029
O14   O     0.12763    0.34961    0.78727
O15   O     0.0        0.96203    0.29938
O16   O     0.14819    0.83341    0.27004
O17   O     0.0        0.70523    0.30124

