data_ITE

#**************************************************************************
#
# 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                  20.7530(0)
_cell_length_b                   9.8040(0)
_cell_length_c                  20.0090(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     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+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'
'-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,-z'
'1/2+x,1/2-y,-z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-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     0.2614    0.8673    0.1438
    O2    O     0.3314    0.9350    0.2500
    O3    O     0.2941    0.1262    0.1640
    O4    O     0.3833    0.9457    0.1288
    O5    O     0.0987    0.5000    0.0000
    O6    O     0.0000    0.4222    0.0758
    O7    O     0.0920    0.2447    0.0436
    O8    O     0.3270    0.2763    0.0588
    O9    O     0.2118    0.1581    0.0637
   O10    O     0.1278    0.0000    0.0000
    T1    Si    0.3175    0.9685    0.1717
    T2    Si    0.0767    0.4032    0.0620
    T3    Si    0.2677    0.2322    0.1076
    T4    Si    0.1512    0.1565    0.0121

