data_ION

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D. H. Brouwer 
# 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.
#
#**************************************************************************


_chemical_name_mineral ??
_cell_length_a    20.03136
_cell_length_b    34.87797
_cell_length_c    13.26532
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume ??
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number     62
_symmetry_cell_setting         orthorhombic


loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X+1/2,-Y+1/2,-Z+1/2
-X,Y+1/2,-Z
-X+1/2,-Y,Z+1/2
-X,-Y,-Z
-X+1/2,Y+1/2,Z+1/2
X,-Y+1/2,Z
X+1/2,Y,-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   0.68253   0.46942   0.85646 
Si2   Si   0.28092   0.46477   0.00780 
Si3   Si   0.30515   0.48567   0.78906 
Si4   Si   0.61130   0.59917   0.47939 
Si5   Si   0.62324   0.46283   0.48683 
Si6   Si   0.57713   0.40272   0.33182 
Si7   Si   0.73612   0.40058   0.97235 
Si8   Si   0.42657   0.68395   0.69090 
Si9   Si   0.19696   0.68409   0.67792 
Si10  Si   0.42808   0.46909   0.64747 
Si11  Si   0.57247   0.70580   0.70605 
Si12  Si   0.61028   0.68422   0.49290 
Si13  Si   0.57607   0.48559   0.69862 
Si14  Si   0.56708   0.57477   0.69538 
Si15  Si   0.73907   0.31069   0.96019 
Si16  Si   0.30920   0.79457   0.82531 
Si17  Si   0.30331   0.57418   0.80977 
Si18  Si   0.18267   0.59618   0.66845 
Si19  Si   0.22541   0.25000   0.70624 
Si20  Si   0.39166   0.75000   0.53474 
Si21  Si   0.51920   0.75000   0.39990 
Si22  Si   0.23962   0.75000   0.52584 
O1    O    0.40262   0.57626   0.56456 
O2    O    0.49556   0.69972   0.73742 
O3    O    0.37079   0.68181   0.77811 
O4    O    0.41075   0.46931   0.31764 
O5    O    0.60790   0.59381   0.78722 
O6    O    0.12010   0.69445   0.70087 
O7    O    0.24012   0.68962   0.77928 
O8    O    0.59011   0.67955   0.60980 
O9    O    0.22514   0.71213   0.59155 
O10   O    0.49701   0.47776   0.70548 
O11   O    0.28560   0.71227   0.13831 
O12   O    0.30282   0.57421   0.11065 
O13   O    0.36751   0.46864   0.72711 
O14   O    0.61081   0.47196   0.80207 
O15   O    0.68729   0.57125   0.93346 
O16   O    0.41678   0.40226   0.40701 
O17   O    0.73917   0.48435   0.77998 
O18   O    0.26645   0.42078   0.25109 
O19   O    0.58453   0.49847   0.43664 
O20   O    0.29277   0.46007   0.88838 
O21   O    0.18770   0.58486   0.02163 
O22   O    0.56716   0.57203   0.40733 
O23   O    0.70132   0.40610   0.08074 
O24   O    0.70164   0.63997   0.85710 
O25   O    0.32023   0.52928   0.82169 
O26   O    0.55796   0.71231   0.43813 
O27   O    0.60747   0.46192   0.60583 
O28   O    0.60788   0.64275   0.43954 
O29   O    0.26549   0.64388   0.05999 
O30   O    0.20226   0.46739   0.03134 
O31   O    0.51203   0.42277   0.28389 
O32   O    0.31709   0.50349   0.04522 
O33   O    0.30808   0.70045   0.94594 
O34   O    0.40206   0.78777   0.60253 
O35   O    0.63825   0.40520   0.25340 
O36   O    0.81509   0.29893   0.98472 
O37   O    0.43875   0.85829   0.64543 
O38   O    0.58477   0.75000   0.67660 
O39   O    0.31665   0.75000   0.49101 
O40   O    0.31753   0.75000   0.79665 
O41   O    0.44401   0.75000   0.44270 
O42   O    0.51723   0.75000   0.27854 
O43   O    0.19233   0.75000   0.42770 
O44   O    0.19982   0.75000   0.25078 
O45   O    0.32730   0.75000   0.29787 
