data_IFT

#**************************************************************************
#
# 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    18.88902
_cell_length_b    22.80229
_cell_length_c    29.08152
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M  	'C m c  m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             	orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
X,Y,-Z+1/2
X,-Y,Z+1/2
-X,-Y,-Z
-X,Y,Z
-X,-Y,Z+1/2
-X,Y,-Z+1/2
X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,-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
-X+1/2,Y+1/2,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
Si1   Si   0.13825   0.28347   0.44925 
Si2   Si   0.36118   0.24031   0.44734 
Si3   Si   0.22974   0.17127   0.43549 
Si4   Si   0.22978   0.14738   0.53880 
Si5   Si   0.13950   0.07722   0.39291 
Si6   Si   0.14642   0.03435   0.54716 
Si7   Si   0.07795   0.10710   0.30023 
Si8   Si   0.00000   0.26649   0.39677 
Si9   Si   0.00000   0.22024   0.60062 
Si10  Si   0.00000   0.13474   0.43619 
Si11  Si   0.00000   0.10502   0.54084 
Si12  Si   0.00000   0.21726   0.30171 
O1    O    0.06963   0.29696   0.41809 
O2    O    0.16616   0.21799   0.43911 
O3    O    0.19975   0.32946   0.43594 
O4    O    0.12136   0.28863   0.50342 
O5    O    0.43122   0.24379   0.41596 
O6    O    0.30172   0.20353   0.42000 
O7    O    0.33386   0.30657   0.45444 
O8    O    0.20712   0.11876   0.40155 
O9    O    0.24581   0.14164   0.48464 
O10   O    0.20571   0.08369   0.55674 
O12   O    0.12656   0.07556   0.33822 
O13   O    0.07002   0.10167   0.41844 
O14   O    0.15271   0.01137   0.41082 
O15   O    0.06945   0.06451   0.54572 
O16   O    0.16255   0.00000   0.50000 
O17   O    0.00000   0.07829   0.30115 
O18   O    0.11183   0.09706   0.25000 
O19   O    0.06903   0.17651   0.30887 
O20   O    0.00000   0.26660   0.34134 
O21   O    0.00000   0.19981   0.41492 
O22   O    0.00000   0.15461   0.58027 
O23   O    0.00000   0.13707   0.49149 
O24   O    0.00000   0.24271   0.25000 
O25   O    0.00000   0.21719   0.65595 
