data_AFI

#**************************************************************************
#
# 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    13.82710
_cell_length_b    13.82710
_cell_length_c     8.58035
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000
_cell_volume ??
_symmetry_space_group_name_H-M 'P 6/m c c'
_symmetry_Int_Tables_number         192
_symmetry_cell_setting             hexagonal


loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-Y,X-Y,Z
-X+Y,-X,Z
-X,-Y,Z
Y,-X+Y,Z
X-Y,X,Z
Y,X,-Z+1/2
X-Y,-Y,-Z+1/2
-X,-X+Y,-Z+1/2
-Y,-X,-Z+1/2
-X+Y,Y,-Z+1/2
X,X-Y,-Z+1/2
-X,-Y,-Z
Y,-X+Y,-Z
X-Y,X,-Z
X,Y,-Z
-Y,X-Y,-Z
-X+Y,-X,-Z
-Y,-X,Z+1/2
-X+Y,Y,Z+1/2
X,X-Y,Z+1/2
Y,X,Z+1/2
X-Y,-Y,Z+1/2
-X,-X+Y,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	 0.45650   0.33337   0.18735 
O1  O	 0.45652   0.33333   0.00000 
O2  O	 0.36928   0.36928   0.25000 
O3  O	 0.42004   0.21002   0.25000 
O4  O	 0.57983   0.42017   0.25000 
