data_IFO

#**************************************************************************
#
# 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    16.43882
_cell_length_b     4.94530
_cell_length_c    22.78303
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume ??
_symmetry_space_group_name_H-M 'Pnnm'
_symmetry_Int_Tables_number         58
_symmetry_cell_setting            orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
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,-Y,-Z
X,Y,-Z
-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    0.44513   0.26330   0.25411 
T2  Si    0.27636   0.10938   0.28576 
T3  Si    0.59203   0.08881   0.06899 
T4  Si    0.35354   0.39669   0.13528 
O1  O     0.41036   0.37406   0.19257 
O2  O     0.50000   0.00000   0.24210 
O3  O     0.50000   0.50000   0.28244 
O4  O     0.37028   0.18770   0.29665 
O5  O     0.27155   0.87269   0.23734 
O6  O     0.23507   0.00437   0.34569 
O7  O     0.50000   0.00000   0.08320 
O8  O     0.65348   0.89698   0.10511 
O9  O     0.60598   0.39757   0.08896 
O10 O     0.61040   0.05763   0.00000 
