data_-IFU

#**************************************************************************
#
# 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    26.03578
_cell_length_b    25.58951
_cell_length_c    15.82481
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'I m m m'
_symmetry_Int_Tables_number         71
_symmetry_cell_setting             	orthorhombic

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si   0.44131   0.27340   0.09680 
T2   Si   0.20774   0.15502   0.25370 
T3   Si   0.24858   0.20840   0.09578 
T4   Si   0.05888   0.10466   0.40333 
T5   Si   0.19501   0.31189   0.14928 
T6   Si   0.15636   0.05966   0.32900 
T7   Si   0.34582   0.24152   0.19279 
T8   Si   0.22012   0.05933   0.50000 
T9   Si   0.17323   0.38198   0.00000 
O1   O    0.40356   0.23980   0.15637 
O2   O    0.24700   0.18713   0.00000 
O3   O    0.24073   0.00000   0.50000 
O4   O    0.43433   0.25536   0.00000 
O5   O    0.00000   0.09556   0.37594 
O6   O    0.16323   0.34726   0.08327 
O7   O    0.18575   0.06928   0.41708 
O8   O    0.09612   0.07127   0.34260 
O9   O    0.17960   0.09907   0.25948 
O10  O    0.23027   0.16323   0.15986 
O11  O    0.30627   0.22605   0.11870 
O12  O    0.21074   0.25788   0.10402 
O13  O    0.06664   0.08665   0.50000 
O14  O    0.50000   0.26439   0.12537 
O15  O    0.26777   0.09934   0.50000 
O16  O    0.42697   0.33435   0.10543 
O17  O    0.25401   0.15758   0.32108 
O18  O    0.16418   0.00000   0.29937 
O19  O    0.15975   0.29936   0.23039 
O20  O    0.13593   0.43214   0.00000 
O21  O    0.33325   0.29957   0.22602 
