data_MEL

#**************************************************************************
#
# 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                  20.2700(0)
_cell_length_b                  20.2700(0)
_cell_length_c                  13.4590(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     'I -4 m 2'
_symmetry_Int_Tables_number         119
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,1/2+z'
'-y,+x,-z'
'1/2-y,1/2+x,1/2-z'
'-x,-y,+z'
'1/2-x,1/2-y,1/2+z'
'+y,-x,-z'
'1/2+y,1/2-x,1/2-z'
'-x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'+y,+x,-z'
'1/2+y,1/2+x,1/2-z'
'+x,-y,+z'
'1/2+x,1/2-y,1/2+z'
'-y,-x,-z'
'1/2-y,1/2-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     0.0950    0.1220    0.0935
    O2    O     0.0976    0.2516    0.0962
    O3    O     0.0888    0.1856    0.2634
    O4    O     0.1994    0.1840    0.1615
    O5    O     0.1207    0.2002    0.4514
    O6    O     0.0983    0.3044    0.3405
    O7    O     0.0000    0.2267    0.3919
    O8    O     0.3001    0.1219    0.0812
    O9    O     0.3148    0.1852    0.2500
   O10    O     0.2976    0.2517    0.0846
   O11    O     0.2952    0.0000    0.0145
   O12    O     0.3786    0.0847    0.9362
   O13    O     0.0000    0.3818    0.3912
   O14    O     0.0818    0.4182    0.2500
   O15    O     0.0000    0.0876    0.9710
    T1    Si    0.1203    0.1858    0.1536
    T2    Si    0.0768    0.2292    0.3618
    T3    Si    0.2779    0.1857    0.1439
    T4    Si    0.3063    0.0760    0.9840
    T5    Si    0.0756    0.3799    0.3544
    T6    Si    0.0762    0.0762    0.0000
    T7    Si    0.1930    0.1930    0.5000

