data_IFY

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# 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    15.15117
_cell_length_b    15.15117
_cell_length_c    11.84800
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'P 4/mbm'
_symmetry_Int_Tables_number         127
_symmetry_cell_setting             	tetragonal

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si   0.09107   0.73201   0.18749 
T2   Si   0.02320   0.85792   0.36828 
T3   Si   0.03087   0.31941   0.00000 
T4   Si   0.16973   0.18076   0.00000 
O1   O    0.12203   0.81451   0.11136 
O2   O    0.03776   0.76969   0.29469 
O3   O    0.17593   0.67593   0.22718 
O4   O    0.02880   0.66949   0.11157 
O5   O    0.07136   0.22106   0.00000 
O6   O    0.10984   0.39016   0.00000 
O7   O    0.23872   0.26128   0.00000 
O8   O    0.09964   0.92834   0.33986 
O9   O    0.02738   0.83236   0.50000 
