data_CHI

#**************************************************************************
#
# 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                   5.0100(0)
_cell_length_b                  31.2340(0)
_cell_length_c                   9.0120(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,+z'
'+x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,+y,1/2-z'
'1/2+x,1/2+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     0.2112    0.7623    0.0158
    O2    O     0.8450    0.8176    0.9326
    O3    O     0.0000    0.7567    0.7500
    O4    O     0.3078    0.1029    0.0243
    O5    O     0.5000    0.1471    0.2500
    O6    O     0.0000    0.1218    0.2500
    O7    O     0.3198    0.0336    0.8560
    O8    O     0.3144    0.0262    0.1472
    O9    O     0.7401    0.0556    0.0119
    T1    Si    0.9420    0.7686    0.9207
    T2    Si    0.2423    0.1386    0.1479
    T3    Si    0.4185    0.0547    0.0098
    T4    Si    0.5000    0.9962    0.2500

