data_*CTH

#**************************************************************************
#
# 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    10.45783
_cell_length_b    27.76067
_cell_length_c    27.20226
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume 7897.26
_symmetry_space_group_name_H-M 'Cmcm'
_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  0.25782   0.22171   0.10230 
Si2   Si  0.25822   0.02487   0.10008 
Si3   Si  0.25124   0.12576   0.04436 
Si4   Si  0.34967   0.17974   0.19624 
Si5   Si  0.35099   0.07054   0.19332 
Si6   Si  0.00000   0.26601   0.06424 
Si7   Si  0.00000   0.47560   0.05353 
Si8   Si  0.00000   0.01875   0.55592 
Si9   Si  0.00000   0.23095   0.54794 
Si10  Si  0.00000   0.36642   0.02148 
Si11  Si  0.00000   0.12433   0.52360 
O1    O   0.12625   0.25065   0.09415 
O2    O   0.23378   0.16687   0.08547 
O3    O   0.37415   0.24609   0.07273 
O4    O   0.28900   0.21969   0.16026 
O5    O   0.37444   0.99011   0.08437 
O6    O   0.27519   0.07463   0.07049 
O7    O   0.12474   0.00032   0.08474 
O8    O   0.26726   0.03607   0.15810 
O9    O   0.12552   0.12320   0.01052 
O10   O   0.37391   0.13958   0.01168 
O11   O   0.32912   0.12562   0.17655 
O12   O   0.28592   0.18442   0.25000 
O13   O   0.50000   0.19073   0.20167 
O14   O   0.50000   0.05713   0.18738 
O15   O   0.30977   0.06407   0.25000 
O16   O   0.00000   0.32397   0.06179 
O17   O   0.00000   0.24324   0.00989 
O18   O   0.00000   0.41784   0.04865 
O19   O   0.00000   0.50000   0.00000 
O20   O   0.00000   0.07679   0.55749 
O21   O   0.00000   0.00000   0.50000 
O22   O   0.00000   0.17333   0.55528 
