data_NES

#**************************************************************************
#
# 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                  26.0600(0)
_cell_length_b                  13.8840(0)
_cell_length_c                  22.8600(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     '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     0.3479    0.2541    0.8627
    O2    O     0.3201    0.2500    0.7500
    O3    O     0.2500    0.2500    0.8320
    O4    O     0.3081    0.0975    0.8218
    O5    O     0.5988    0.4058    0.8420
    O6    O     0.5869    0.3342    0.9437
    O7    O     0.5506    0.2450    0.8510
    O8    O     0.3489    0.5000    0.7633
    O9    O     0.2500    0.5000    0.7500
   O10    O     0.5504    0.5000    0.7598
   O11    O     0.5000    0.6317    0.0000
   O12    O     0.5725    0.5000    0.0000
   O13    O     0.5000    0.4045    0.6800
   O14    O     0.5000    0.2500    0.7500
    T1    Si    0.3070    0.2135    0.8155
    T2    Si    0.5982    0.3053    0.8768
    T3    Si    0.3037    0.5000    0.7156
    T4    Si    0.5997    0.5000    0.8018
    T5    Si    0.5612    0.6142    0.0000
    T6    Si    0.5000    0.2887    0.6837
    T7    Si    0.5000    0.5000    0.7196

