data_IWW

#**************************************************************************
#
# 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                  41.6910(0)
_cell_length_b                  12.7130(0)
_cell_length_c                  12.7110(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,+z'
'1/2+x,1/2-y,+z'
'-x,-y,+z'
'-x,-y,-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2+y,-z'
'+x,+y,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.4099    0.8123    0.1382
    O2    O     0.3794    0.9296    0.0000
    O3    O     0.3477    0.8398    0.1547
    O4    O     0.3864    0.9973    0.1941
    O5    O     0.4264    0.6680    0.0000
    O6    O     0.3880    0.6196    0.1568
    O7    O     0.4487    0.6575    0.1931
    O8    O     0.3575    0.5296    0.0000
    O9    O     0.3258    0.6469    0.1353
   O10    O     0.3485    0.4621    0.1925
   O11    O     0.3084    0.7928    0.0000
   O12    O     0.2870    0.7998    0.1939
   O13    O     0.3971    0.7856    0.5000
   O14    O     0.3406    0.8759    0.5000
   O15    O     0.3891    0.9618    0.3967
   O16    O     0.3955    0.5796    0.5000
   O17    O     0.4410    0.6806    0.3965
   O18    O     0.3390    0.6700    0.5000
   O19    O     0.3472    0.4941    0.3965
   O20    O     0.2950    0.7750    0.3968
   O21    O     0.3233    0.3201    0.3177
   O22    O     0.3856    0.3504    0.3175
   O23    O     0.3426    0.0780    0.3209
   O24    O     0.4017    0.1507    0.3238
   O25    O     0.2394    0.8406    0.3235
   O26    O     0.2898    0.9651    0.3183
   O27    O     0.4545    0.4939    0.3204
   O28    O     0.4983    0.6426    0.3206
   O29    O     0.2934    0.3280    0.5000
   O30    O     0.2877    0.1617    0.3789
   O31    O     0.3154    0.0215    0.5000
   O32    O     0.3952    0.2575    0.5000
   O33    O     0.4438    0.2966    0.3741
   O34    O     0.4766    0.4202    0.5000
    T1    Si    0.3810    0.8948    0.1217
    T2    Si    0.4183    0.6898    0.1219
    T3    Si    0.3549    0.5647    0.1214
    T4    Si    0.3172    0.7696    0.1210
    T5    Si    0.3787    0.8969    0.5000
    T6    Si    0.4187    0.6809    0.5000
    T7    Si    0.3574    0.5587    0.5000
    T8    Si    0.3174    0.7747    0.5000
    T9    Si    0.3512    0.4067    0.3060
   T10    Si    0.3798    0.0474    0.3084
   T11    Si    0.2777    0.8453    0.3081
   T12    Si    0.4606    0.6183    0.3071
   T13    Si    0.2911    0.2879    0.3801
   T14    Si    0.3090    0.0561    0.3799
   T15    Si    0.4065    0.2635    0.3791
   T16    Si    0.4691    0.3922    0.3790

