data_IHW

#**************************************************************************
#
# 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                  13.7470(0)
_cell_length_b                  24.0690(0)
_cell_length_c                  18.3290(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 c a'
_symmetry_Int_Tables_number         64
_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,1/2-y,1/2+z'
'1/2+x,-y,1/2+z'
'-x,1/2-y,1/2+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,+y,1/2-z'
'+x,1/2+y,1/2-z'
'1/2+x,+y,1/2-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6473    0.5000    0.5000
    O2    O     0.5000    0.4547    0.4308
    O3    O     0.6320    0.5099    0.3563
    O4    O     0.6751    0.4139    0.4133
    O5    O     0.7500    0.5425    0.2500
    O6    O     0.7415    0.5975    0.3749
    O7    O     0.5958    0.6011    0.2831
    O8    O     0.7738    0.6504    0.4989
    O9    O     0.7427    0.7074    0.3786
   O10    O     0.9046    0.6503    0.3970
   O11    O     0.7356    0.6845    0.6320
   O12    O     0.5955    0.6767    0.5334
   O13    O     0.7500    0.7545    0.2500
   O14    O     0.5962    0.7685    0.3366
   O15    O     0.5000    0.7535    0.4602
   O16    O     0.5000    0.7543    0.6037
   O17    O     0.5000    0.6763    0.3607
   O18    O     0.5000    0.6816    0.2194
    T1    Si    0.6137    0.4701    0.4256
    T2    Si    0.6807    0.5624    0.3158
    T3    Si    0.7893    0.6516    0.4119
    T4    Si    0.6947    0.6497    0.5636
    T5    Si    0.7128    0.7618    0.3326
    T6    Si    0.5000    0.7153    0.5324
    T7    Si    0.5000    0.7426    0.3735
    T8    Si    0.5000    0.6393    0.2874
    T9    Si    0.0000    0.6823    0.3684

