data_CZP

#**************************************************************************
#
# 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                   9.3550(0)
_cell_length_b                   9.3550(0)
_cell_length_c                  14.8620(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 61 2 2'
_symmetry_Int_Tables_number         178
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,1/3+z'
'-x+y,-x,2/3+z'
'+y,+x,1/3-z'
'+x-y,-y,-z'
'-x,-x+y,2/3-z'
'-x,-y,1/2+z'
'+y,-x+y,5/6+z'
'+x-y,+x,1/6+z'
'-y,-x,5/6-z'
'-x+y,+y,1/2-z'
'+x,+x-y,1/6-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.8353    0.5511    0.3299
    O2    O     0.0164    0.7833    0.2105
    O3    O     0.6575    0.6064    0.4467
    O4    O     0.8201    0.4562    0.4999
    T1    Si    0.8210    0.5928    0.4337
    T2    Si    0.4678    0.5322    0.4167
    T3    Si    0.8333    0.6667    0.2500

