data_ISV

#**************************************************************************
#
# 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                  12.8740(0)
_cell_length_b                  12.8740(0)
_cell_length_c                  25.6740(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 42/m m c'
_symmetry_Int_Tables_number         131
_symmetry_cell_setting             tetragonal

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O6    O     0.1451    0.1195    0.0000
    O7    O     0.1337    0.0000    0.0825
    O8    O     0.0000    0.1524    0.0702
    O9    O     0.1959    0.1945    0.0913
   O10    O     0.3980    0.1637    0.9106
   O11    O     0.3216    0.3355    0.9489
   O12    O     0.3164    0.3040    0.8478
   O13    O     0.5000    0.0000    0.0573
   O14    O     0.5000    0.1685    0.0000
   O15    O     0.5000    0.3326    0.0000
   O16    O     0.3841    0.5000    0.0000
   O17    O     0.3530    0.3530    0.2500
   O18    O     0.5000    0.3726    0.1795
   O19    O     0.3407    0.5000    0.1792
    T1    Si    0.3079    0.2494    0.9040
    T2    Si    0.1185    0.1168    0.0612
    T3    Si    0.3774    0.3824    0.1903
    T4    Si    0.5000    0.1248    0.0588
    T5    Si    0.3823    0.3752    0.0000

