data_Beta_CH

#***********************************************************************************************
#
# 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                       12.2815
_cell_length_b                       12.2847
_cell_length_c                       27.4117
_cell_angle_alpha                    90.0000
_cell_angle_beta                     107.288
_cell_angle_gamma                    90.0000
_cell_volume                         3948.87
 
_symmetry_space_group_name_H-M      'P 1 2/C 1'
_symmetry_Int_Tables_number         13
_symmetry_cell_setting              monoclinic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Si1    Si   0.86707   -0.0346     0.30642  
 Si2    Si   0.87136    0.70523    0.30792  
 Si3    Si   0.25247   -0.0373     0.30957  
 Si4    Si   0.24485    0.70768    0.30763  
 Si5    Si   0.49074   -0.0377     0.30149  
 Si6    Si   0.49160    0.70242    0.30061  
 Si7    Si   0.71730    0.02413    0.37385  
 Si8    Si   0.71820    0.64032    0.37463  
 Si9    Si   0.11087    0.02527    0.37689  
 Si10   Si   0.11178    0.63483    0.37572  
 Si11   Si   0.16650    0.21136    0.05940  
 Si12   Si   0.08142    0.20738    0.44243  
 Si13   Si   0.83824   -0.1658     0.44097  
 Si14   Si   0.08337   -0.1713     0.44230  
 Si15   Si   0.82956    0.46214    0.44328  
 Si16   Si   0.08999    0.45728    0.44641  
 O1     O    0.86884   -0.1647     0.31384    
 O2     O    0.18303   -0.0059     0.25212    
 O3     O    0.77568    0.01192    0.33073    
 O4     O    0.98778    0.01481    0.33579    
 O5     O    0.83649    0.67914    0.24854    
 O6     O    0.78342    0.65815    0.33340    
 O7     O    0.99706    0.66161    0.33075    
 O8     O    0.23627   -0.1652     0.31952    
 O9     O    0.37822   -0.0023     0.31471    
 O10    O    0.20899    0.02371    0.35015    
 O11    O    0.37174    0.67615    0.30918    
 O12    O    0.20695    0.63473    0.34704    
 O13    O    0.50000    0.01609    0.25000    
 O14    O    0.49752   -0.1676     0.29014    
 O15    O    0.58501    0.00885    0.34998    
 O16    O    0.50000    0.64200    0.25000    
 O17    O    0.58662    0.65701    0.34857    
 O18    O    0.24816    0.14416    0.10520    
 O19    O    0.76795   -0.0606     0.41843    
 O20    O    0.75840    0.73100    0.41797    
 O21    O    0.74077    0.51914    0.39604    
 O22    O    0.12092    0.14124    0.40233    
 O23    O    0.12377   -0.0654     0.41894    
 O24    O    0.12322    0.72454    0.41817    
 O25    O    0.11085    0.51809    0.39939    
 O26    O    0.05088    0.19272    0.07233    
 O27    O    0.20541    0.33576    0.06590    
 O28    O    0.13844    0.17117    0.00214    
 O29    O    0.11264    0.33211    0.43549    
 O30    O    0.14117    0.16761    0.49958    
 O31    O    0.94893   -0.1713     0.42352    
 O32    O    0.95790    0.47689    0.44102    
 O33    O    0.17077    0.48877    0.50278
 