data_MSE

#**************************************************************************
#
# 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                  18.2460(250)
_cell_length_b                  18.2460(170)
_cell_length_c                  20.5570(120)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(700)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number         136
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-y,1/2+x,1/2+z'
'-x,-y,+z'
'1/2+y,1/2-x,1/2+z'
'1/2-x,1/2+y,1/2+z'
'+y,+x,+z'
'1/2+x,1/2-y,1/2+z'
'-y,-x,+z'
'-x,-y,-z'
'1/2+y,1/2-x,1/2-z'
'+x,+y,-z'
'1/2-y,1/2+x,1/2-z'
'1/2+x,1/2-y,1/2-z'
'-y,-x,-z'
'1/2-x,1/2+y,1/2-z'
'+y,+x,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.1287    0.7229    0.1941
    O2    O     0.0553    0.7515    0.0873
    O3    O     0.1800    0.6805    0.0811
    O4    O     0.1792    0.8208    0.1113
    O5    O     0.0538    0.7507    0.3005
    O6    O     0.1844    0.6913    0.3088
    O7    O     0.1716    0.8284    0.2723
    O8    O     0.0831    0.2612    0.1230
    O9    O     0.0493    0.2384    0.0000
   O10    O     0.0318    0.1337    0.0862
   O11    O     0.1728    0.1728    0.1859
   O12    O     0.0789    0.2553    0.2504
   O13    O     0.0333    0.1350    0.3085
   O14    O     0.0609    0.2539    0.3771
   O15    O     0.0000    0.0000    0.1210
   O16    O     0.0813    0.0813    0.1978
   O17    O     0.0000    0.0000    0.2754
   O18    O     0.1765    0.1765    0.4087
   O19    O     0.1006    0.2428    0.5000
    T1    Si    0.1359    0.7444    0.1184
    T2    Si    0.1344    0.7485    0.2689
    T3    Si    0.0271    0.2208    0.0742
    T4    Si    0.1316    0.2508    0.1877
    T5    Si    0.0299    0.2232    0.3090
    T6    Si    0.1295    0.2485    0.4261
    T7    Si    0.0622    0.0622    0.1232
    T8    Si    0.0622    0.0622    0.2724

