data_PSI

#**************************************************************************
#
# 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     8.22809
_cell_length_b    22.45626
_cell_length_c    37.89111
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'Cmca'
_symmetry_Int_Tables_number         64
_symmetry_cell_setting             	orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
X,-Y+1/2,Z+1/2
X,Y+1/2,-Z+1/2
-X,-Y,-Z
-X,Y,Z
-X,Y+1/2,-Z+1/2
-X,-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,Z+1/2
X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,Z
-X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1,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    0.18785   0.10953   0.05324 
T2   Si    0.18596   0.04728   0.14514 
T3   Si    0.18615   0.31635   0.00761 
T4   Si    0.31086   0.16837   0.12148 
T5   Si    0.18972   0.35048   0.28778 
T6   Si    0.18801   0.47949   0.21065 
T7   Si    0.18986   0.29490   0.14468 
T8   Si    0.31497   0.36127   0.07780 
T9   Si    0.18514   0.48920   0.07814 
O1    O    0.25730   0.04249   0.05262 
O2    O    0.20341   0.13727   0.01419 
O3    O    0.29032   0.14921   0.08077 
O4    O    0.00000   0.10858   0.06507 
O5    O    0.24101   0.11606   0.14631 
O6    O    0.30277   0.01152   0.11844 
O7    O    0.20289   0.01796   0.18373 
O8    O    0.00000   0.04271   0.13218 
O9    O    0.25000   0.25000   0.00000 
O10   O    0.00000   0.32236   0.99502 
O11   O    0.19835   0.32971   0.04927 
O12   O    0.21139   0.22877   0.12902 
O13   O    0.50000   0.17900   0.13026 
O14   O    0.29115   0.40957   0.29757 
O15   O    0.25000   0.32603   0.25000 
O16   O    0.21729   0.30120   0.31807 
O17   O    0.00000   0.36739   0.28544 
O18   O    0.25000   0.49372   0.25000 
O19   O    0.00000   0.49813   0.20670 
O20   O    0.26166   0.34279   0.11717 
O21   O    0.00000   0.30858   0.15085 
O22   O    0.30192   0.43235   0.07301 
O23   O    0.50000   0.34080   0.07110 
O24   O    0.00000   0.47142   0.06929 
