data_Beta_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.
#
#***********************************************************************************************

_audit_creation_method         'generated by CrystalMaker X for macOS'
_cell_length_a                  12.661390
_cell_length_b                  12.661390
_cell_length_c                  26.406120
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'P 41 2 2'
_symmetry_Int_Tables_number        91
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,1/2+z'
'-y,+x,1/4+z'
'+y,-x,3/4+z'
'-x,+y,-z'
'+x,-y,1/2-z'
'+y,+x,3/4-z'
'-y,-x,1/4-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O10  O     0.33623    0.66652    0.06515
 O11  O     0.33454    0.81732   -0.00385
 O12  O     0.23433    0.84457    0.08279
 O13  O     0.44268    0.84276    0.08069
 O20  O     0.33456    0.51612   -0.00402
 O21  O     0.23464    0.48822    0.08264
 O22  O     0.44301    0.49038    0.08043
 O30  O     0.71891    0.6669     0.06809
 O31  O     0.83544    0.83902    0.06074
 O32  O     0.64609    0.84874    0.10222
 O40  O     0.83559    0.4949     0.06084
 O41  O     0.64627    0.48518    0.10242
 O50  O     1.0        0.82149    0.0
 O51  O     0.95304    0.66702    0.06321
 O52  O     1.02844    0.84708    0.09824
 O60  O     1.0        0.51256    0.0
 O61  O     1.02874    0.48708    0.09821
 SI1  Si    0.33694    0.79277    0.05619
 SI2  Si    0.33711    0.54031    0.05606
 SI3  Si    0.71647    0.793      0.05872
 SI4  Si    0.71656    0.54076    0.05884
 SI5  Si    0.95425    0.79364    0.05555
 SI6  Si    0.95434    0.5404     0.05556
 SI7  Si    0.14278    0.85722    0.125
 SI8  Si    0.52836    0.85702    0.12552
 SI9  Si    0.52842    0.47158    0.125

