data_NPT

#**************************************************************************
#
# 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                  13.8830(0)
_cell_length_b                  13.8830(0)
_cell_length_c                  13.8830(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 m -3 m'
_symmetry_Int_Tables_number         221
_symmetry_cell_setting             cubic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+z,+x,+y'
'+y,+z,+x'
'+x,+z,+y'
'+y,+x,+z'
'+z,+y,+x'
'+x,-y,-z'
'+z,-x,-y'
'+y,-z,-x'
'+x,-z,-y'
'+y,-x,-z'
'+z,-y,-x'
'-x,+y,-z'
'-z,+x,-y'
'-y,+z,-x'
'-x,+z,-y'
'-y,+x,-z'
'-z,+y,-x'
'-x,-y,+z'
'-z,-x,+y'
'-y,-z,+x'
'-x,-z,+y'
'-y,-x,+z'
'-z,-y,+x'
'-x,-y,-z'
'-z,-x,-y'
'-y,-z,-x'
'-x,-z,-y'
'-y,-x,-z'
'-z,-y,-x'
'-x,+y,+z'
'-z,+x,+y'
'-y,+z,+x'
'-x,+z,+y'
'-y,+x,+z'
'-z,+y,+x'
'+x,-y,+z'
'+z,-x,+y'
'+y,-z,+x'
'+x,-z,+y'
'+y,-x,+z'
'+z,-y,+x'
'+x,+y,-z'
'+z,+x,-y'
'+y,+z,-x'
'+x,+z,-y'
'+y,+x,-z'
'+z,+y,-x'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O      0.2760    0.2760    0.5000
    O2    O      0.3348    0.2019    0.3348
    O3    O      0.1618    0.1618    0.4056
    O4    O      0.1344    0.0000    0.5000
    T1    Si     0.2435    0.2435    0.3933
    T2    Si     0.1139    0.1139    0.5000

