data_PUN

#**************************************************************************
#
# 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                  14.6890(0)
_cell_length_b                   8.6450(0)
_cell_length_c                  18.9410(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 b c n'
_symmetry_Int_Tables_number         60
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2-y,1/2+z'
'-x,+y,1/2-z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
'1/2+x,1/2+y,1/2-z'
'+x,-y,1/2+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     0.5601    0.7267    0.5917
    O2    O     0.4016    0.6069    0.5561
    O3    O     0.2869    0.5063    0.4598
    O4    O     0.2772    0.3075    0.3545
    O5    O     0.5841    0.7787    0.7253
    O6    O     0.4694    0.5656    0.6843
    O7    O     0.4557    0.5732    0.4250
    O8    O     0.6537    0.9730    0.6323
    O9    O     0.1582    0.2964    0.4579
    T1    Si    0.6312    0.7946    0.6487
    T2    Si    0.4929    0.5808    0.6015
    T3    Si    0.2192    0.4094    0.4097
    T4    Si    0.3711    0.6208    0.4746
    T5    Si    0.0000    0.8280    0.2500

