data_ZSM-48_B

#***********************************************************************************************
#
# 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    24.99400
_cell_length_b     8.25700
_cell_length_c    12.61000
_cell_angle_alpha   90.00000
_cell_angle_beta   109.18600
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'C 1 2/m 1'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting              monoclinic

loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,Z
-X,-Y,-Z
-X,Y,-Z
X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,Z
-X+1/2,-Y+1/2,-Z
-X+1/2,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    0.64058   0.31406   0.22935 
Si2    Si    0.87042   0.31133   0.37514 
Si3    Si    0.75560   0.18723   0.38348 
Si4    Si    0.43301   0.18919   0.62956 
Si5    Si    0.93972   0.30687   0.00250 
Si6    Si    0.94545   0.18920   0.24457 
O1     O     0.59503   0.29139   0.29350 
O2     O     0.69532   0.20185   0.28516 
O3     O     0.66113   0.50000   0.24048 
O4     O     0.61113   0.27177   0.09841 
O5     O     0.90535   0.25379   0.50093 
O6     O     0.80359   0.28705   0.35174 
O7     O     0.88327   0.50000   0.36231 
O8     O     0.89181   0.21009   0.28746 
O9     O     0.75000   0.25000   0.50000 
O10    O     0.77463   0.00000   0.39808 
O11    O     0.42003   0.00000   0.63960 
O12    O     0.50040   0.21884   0.67103 
O13    O     0.00000   0.24117   0.00000 
O14    O     0.93130   0.26418   0.12054 
O15    O     0.93775   0.50000   0.98536 
O16    O     0.96029   0.00000   0.24135 
