data_IFW

#**************************************************************************
#
# 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    21.66510
_cell_length_b    18.23075
_cell_length_c    12.48474
_cell_angle_alpha   90.00000
_cell_angle_beta   124.73980
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'C 2/m'
_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
T1   Si   0.17344   0.16016   0.46435 
T2   Si   0.54867   0.75392   0.44687 
T3   Si   0.70627   0.74646   0.29150 
T4   Si   0.56524   0.84896   0.78359 
T5   Si   0.58564   0.84675   0.05330 
T6   Si   0.66746   0.84416   0.68545 
T7   Si   0.67049   0.00000   0.59525 
T8   Si   0.62430   0.00000   0.20132 
T9   Si   0.23021   0.00000   0.52144 
T10  Si   0.52494   0.00000   0.31791 
O1   O    0.59814   0.68721   0.44932 
O2   O    0.49436   0.78474   0.30034 
O3   O    0.60350   0.81925   0.53870 
O4   O    0.59458   0.84177   0.93408 
O5   O    0.52711   0.92792   0.72707 
O6   O    0.63612   0.83830   0.77504 
O7   O    0.60761   0.92798   0.11422 
O8   O    0.63884   0.78692   0.16261 
O9   O    0.68962   0.92826   0.68419 
O10  O    0.74049   0.79318   0.74256 
O11  O    0.67288   0.68680   0.34082 
O12  O    0.17796   0.07202   0.47423 
O13  O    0.24588   0.19362   0.59562 
O14  O    0.50000   0.72681   0.50000 
O15  O    0.50000   0.82881   0.00000 
O16  O    0.58350   0.00000   0.47415 
O17  O    0.57099   0.00000   0.25257 
O18  O    0.72339   0.00000   0.54319 
O19  O    0.71134   0.00000   0.32238 
