data_IWR

#**************************************************************************
#
# 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                  21.2330(0)
_cell_length_b                  13.3020(0)
_cell_length_c                  12.6760(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     'C m m m'
_symmetry_Int_Tables_number         65
_symmetry_cell_setting             orthorhombic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.0990    0.1723    0.1037
    O2    O     0.0000    0.1100    0.0000
    O3    O     0.1022    0.0000    0.0000
    O4    O     0.0913    0.1268    0.5000
    O5    O     0.0795    0.0000    0.3423
    O6    O     0.1181    0.1847    0.3075
    O7    O     0.0000    0.1503    0.3618
    O8    O     0.2100    0.1263    0.1812
    O9    O     0.1722    0.3143    0.1788
   O10    O     0.2994    0.0000    0.1262
   O11    O     0.2689    0.1491    0.0000
    T1    Si    0.0720    0.1156    0.3777
    T2    Si    0.1500    0.1994    0.1933
    T3    Si    0.2765    0.1153    0.1213
    T4    Si    0.0756    0.1135    0.0000

