data_PON

#**************************************************************************
#
# 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                   8.9140(0)
_cell_length_b                   9.2090(0)
_cell_length_c                  16.0870(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 c a 21'
_symmetry_Int_Tables_number         29
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,+y,1/2+z'
'1/2+x,-y,+z'
'-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     0.3352    0.8557    0.3875
    O2    O     0.0931    0.7455    0.4572
    O3    O     0.0902    0.8130    0.2995
    O4    O     0.0976    0.0198    0.4127
    O5    O     0.1414    0.3621    0.8084
    O6    O     0.8711    0.4663    0.7784
    O7    O     0.0118    0.3151    0.6641
    O8    O     0.9860    0.7625    0.0068
    O9    O     0.2260    0.6406    0.0700
   O10    O     0.9861    0.4845    0.0464
   O11    O     0.0855    0.2830    0.3511
   O12    O     0.2225    0.4934    0.4320
    T1    Si    0.1548    0.8593    0.3892
    T2    Si    0.0453    0.6434    0.0722
    T3    Si    0.1992    0.4181    0.3426
   T11    Si    0.9841    0.3328    0.7624
   T12    Si    0.1502    0.5985    0.5012
   T13    Si    0.0069    0.1709    0.4144

