data_POS

#**************************************************************************
#
# 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    18.76610
_cell_length_b    18.76610
_cell_length_c    11.69394
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume ??
_symmetry_space_group_name_H-M 'P42/mnm'
_symmetry_Int_Tables_number         136
_symmetry_cell_setting             tetragonal

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
Y,X,Z
-Y,-X,Z
Y+1/2,-X+1/2,Z+1/2
-Y+1/2,X+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
-Y,-X,-Z
Y,X,-Z
-Y+1/2,X+1/2,-Z+1/2
Y+1/2,-X+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   0.19875   0.01200   0.26596 
T2   Si   0.26078   0.14372   0.36917 
T3   Si   0.37479   0.25837   0.36873 
T4   Si   0.05736   0.05736   0.13741 
T5   Si   0.11698   0.00393   0.50000 
O1   O    0.00000   0.00000   0.18251 
O2   O    0.05726   0.05726   0.00000 
O3   O    0.13611   0.03719   0.18121 
O4   O    0.23909   0.94418   0.21207 
O5   O    0.16484   0.99098   0.38777 
O6   O    0.05313   0.94687   0.50000 
O7   O    0.08268   0.08268   0.50000 
O8   O    0.25506   0.07561   0.28585 
O9   O    0.19953   0.19953   0.33379 
O10  O    0.24971   0.11938   0.50000 
O11  O    0.33731   0.18158   0.35565 
O12  O    0.31980   0.31980   0.33073 
O13  O    0.39776   0.27032   0.50000 
