data_DFT

#**************************************************************************
#
# 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                   7.0750(0)
_cell_length_b                   7.0750(0)
_cell_length_c                   9.0230(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
    O1    O     0.6857    0.3143    0.2500
    O2    O     0.7258    0.5000    0.0000
    O3    O     0.0000    0.5000    0.1976
    T1    Si    0.7749    0.5000    0.1740

