data_AET

#**************************************************************************
#
# 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                  32.8290(0)
_cell_length_b                  14.3800(0)
_cell_length_c                   8.3740(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     0.0880    0.1095    0.7500
    O2    O     0.0402    0.1564    0.5111
    O3    O     0.0816    0.0000    0.5000
    O4    O     0.1197    0.1603    0.4760
    O5    O     0.2141    0.1107    0.7500
    O6    O     0.2730    0.1208    0.5376
    O7    O     0.2136    0.0000    0.5000
    O8    O     0.1994    0.1783    0.4641
    O9    O     0.1991    0.4151    0.7500
   O10    O     0.1680    0.5000    0.5000
   O11    O     0.1542    0.3212    0.5454
   O12    O     0.1534    0.2609    0.2500
   O13    O     0.0000    0.8888    0.7500
   O14    O     0.0000    0.0000    0.5000
    T1    Si    0.0824    0.1064    0.5593
    T2    Si    0.2251    0.1023    0.5633
    T3    Si    0.1869    0.4038    0.5649
    T4    Si    0.1566    0.2299    0.0657
    T5    Si    0.0000    0.8935    0.5583

