data_IWV

#**************************************************************************
#
# 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                  27.8260(250)
_cell_length_b                  26.0810(170)
_cell_length_c                  13.9440(120)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(700)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'F m m m'
_symmetry_Int_Tables_number         69
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,1/2+y,1/2+z'
'1/2+x,1/2+y,+z'
'1/2+x,+y,1/2+z'
'-x,+y,+z'
'-x,1/2+y,1/2+z'
'1/2-x,1/2+y,+z'
'1/2-x,+y,1/2+z'
'+x,-y,+z'
'+x,1/2-y,1/2+z'
'1/2+x,1/2-y,+z'
'1/2+x,-y,1/2+z'
'-x,-y,+z'
'-x,1/2-y,1/2+z'
'1/2-x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,1/2-y,-z'
'1/2-x,-y,1/2-z'
'+x,-y,-z'
'+x,1/2-y,1/2-z'
'1/2+x,1/2-y,-z'
'1/2+x,-y,1/2-z'
'-x,+y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,1/2+y,-z'
'1/2-x,+y,1/2-z'
'+x,+y,-z'
'+x,1/2+y,1/2-z'
'1/2+x,1/2+y,-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     0.0887    0.0920    0.1824
    O2    O     0.1699    0.0979    0.0936
    O3    O     0.1587    0.1524    0.2479
    O4    O     0.1671    0.0506    0.2570
    O5    O     0.2500    0.0000    0.2500
    O6    O     0.3047    0.0000    0.0946
    O7    O     0.0603    0.0000    0.1337
    O8    O     0.0708    0.0703    0.0000
    O9    O     0.0000    0.0773    0.1239
   O10    O     0.3068    0.1910    0.9033
   O11    O     0.2345    0.1513    0.0000
   O12    O     0.2500    0.2500    0.0000
   O13    O     0.2500    0.1795    0.2500
   O14    O     0.3170    0.2500    0.2500
   O15    O     0.2386    0.0505    0.0000
    T1    Si    0.1457    0.0985    0.1983
    T2    Si    0.0551    0.0601    0.1095
    T3    Si    0.3030    0.1936    0.2120
    T4    Si    0.2755    0.1948    0.0000
    T5    Si    0.2034    0.0994    0.0000
    T6    Si    0.3042    0.0000    0.2101
    T7    Si    0.2716    0.0000    0.0000

