data_GIU

#**************************************************************************
#
# 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                  12.5590(0)
_cell_length_b                  12.5590(0)
_cell_length_c                  41.0260(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 63/m m c'
_symmetry_Int_Tables_number         194
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,1/2-z'
'-y,+x-y,1/2-z'
'-x+y,-x,1/2-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+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     0.7011    0.0410    0.9700
    O2    O     0.7720    0.8860    0.9893
    O3    O     0.4304    0.8607    0.7500
    O4    O     0.6358    0.9958    0.7821
    O5    O     0.6061    0.8031    0.7500
    O6    O     0.6447    0.6280    0.0904
    O7    O     0.5746    0.7873    0.0750
    O8    O     0.4430    0.5570    0.0561
    O9    O     0.4344    0.8688    0.8716
   O10    O     0.6529    0.0112    0.8461
   O11    O     0.6023    0.8012    0.8725
   O12    O     0.4335    0.5665    0.1861
   O13    O     0.6020    0.8010    0.1903
    T1    Si    0.5802    0.6681    0.0630
    T2    Si    0.5790    0.9156    0.8750
    T3    Si    0.5788    0.6635    0.1870
    T4    Si    0.5766    0.9137    0.7500
    T5    Si    0.7550    0.0000    0.0000

