data_SSZ-31_F


#***********************************************************************************************
#
# 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     8.39000
_cell_length_b    24.70100
_cell_length_c    28.91000
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 	'C m c a'
_symmetry_Int_Tables_number     64
_symmetry_cell_setting          orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
X,-Y+1/2,Z+1/2
X,Y+1/2,-Z+1/2
-X,-Y,-Z
-X,Y,Z
-X,Y+1/2,-Z+1/2
-X,-Y+1/2,Z+1/2
X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,-Z
X+1/2,-Y+1,Z+1/2
X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,Z
-X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1,Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1   Si  0.18444   0.14891   0.04903 
Si2   Si  0.18458   0.40169   0.19984 
Si3   Si  0.18472   0.33909   0.05198 
Si4   Si  0.18477   0.27315   0.19985 
Si5   Si  0.31860   0.24173   0.10561 
Si6   Si  0.31635   0.44184   0.10675 
Si7   Si  0.31560   0.03085   0.04578 
O1    O   0.21169   0.08472   0.05424 
O2    O   0.00000   0.16293   0.05868 
O3    O   0.29208   0.18142   0.08587 
O4    O   0.23110   0.16837   0.99766 
O5    O   0.20435   0.33742   0.19300 
O6    O   0.28824   0.43294   0.16131 
O7    O   0.00000   0.41844   0.19494 
O8    O   0.25000   0.41909   0.25000 
O9    O   0.19872   0.28328   0.08049 
O10   O   0.00000   0.35462   0.04482 
O11   O   0.27383   0.38676   0.07974 
O12   O   0.00000   0.25651   0.19529 
O13   O   0.25000   0.25559   0.25000 
O14   O   0.28541   0.24219   0.16047 
O15   O   0.50000   0.25995   0.09612 
O16   O   0.20363   0.49041   0.08912 
O17   O   0.50000   0.45743   0.09759 
O18   O   0.50000   0.04727   0.03961 
O19   O   0.25465   0.00000   0.00000 
