data_NSI

#**************************************************************************
#
# 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                  14.1290(0)
_cell_length_b                   5.2530(0)
_cell_length_c                   8.9280(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               105.3680(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M 'C 1 2/m 1'
_symmetry_Int_Tables_number     12
_space_group_crystal_system   	monoclinic

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6752    0.0000    0.1961
    O2    O     0.5311    0.2500    0.2636
    O3    O     0.5000    0.0000    0.0000
    O4    O     0.0000    0.0000    0.5000
    O5    O     0.1345    0.0000    0.7668
    O6    O     0.2500    0.2500    0.0000
    T1    Si    0.5590    0.0000    0.1805
    T2    Si    0.0184    0.0000    0.6855
    T3    Si    0.2396    0.0000    0.8932

