data_LTJ

#**************************************************************************
#
# 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                   9.2500(0)
_cell_length_b                   9.2500(0)
_cell_length_c                  10.0830(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 41 21 2'
_symmetry_Int_Tables_number         92
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,1/2+z'
'1/2-y,1/2+x,1/4+z'
'1/2+y,1/2-x,3/4+z'
'1/2-x,1/2+y,1/4-z'
'1/2+x,1/2-y,3/4-z'
'+y,+x,-z'
'-y,-x,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      0.2622    0.5208    0.1764
    O2    O      0.4600    0.4600    0.0000
    O3    O      0.3667    0.2561    0.1590
    O4    O      0.5310    0.4690    0.2500
    O5    O      0.4346    0.0072    0.2626
    T1    Si     0.4044    0.4254    0.1480
    T2    Si     0.3879    0.0869    0.1272

