data_MFI

#**************************************************************************
#
# 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                  20.0900(0)
_cell_length_b                  19.7380(0)
_cell_length_c                  13.1420(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 n m a'
_symmetry_Int_Tables_number         62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'+x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2-z'
'-x,1/2+y,-z'
'1/2+x,+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     0.5012    0.0699    0.7018
    O2    O     0.3875    0.0743    0.8008
    O3    O     0.3995    0.1366    0.6251
    O4    O     0.3972    0.0034    0.6326
    O5    O     0.3290    0.0385    0.9722
    O6    O     0.3297    0.9555    0.8155
    O7    O     0.2571    0.0663    0.8106
    O8    O     0.2910    0.1296    0.1060
    O9    O     0.2034    0.0455    0.0275
   O10    O     0.2936    0.0010    0.1564
   O11    O     0.1075    0.1265    0.0883
   O12    O     0.0846    0.0370    0.9443
   O13    O     0.1301    0.0781    0.7670
   O14    O     0.0728    0.9589    0.7832
   O15    O     0.2201    0.1313    0.6456
   O16    O     0.4911    0.8548    0.7169
   O17    O     0.3681    0.8311    0.7743
   O18    O     0.4263    0.7500    0.6431
   O19    O     0.3217    0.8611    0.9561
   O20    O     0.2410    0.8582    0.7990
   O21    O     0.2943    0.7500    0.0579
   O22    O     0.1976    0.8313    0.0003
   O23    O     0.0948    0.7500    0.0205
   O24    O     0.0809    0.8670    0.9275
   O25    O     0.1177    0.8370    0.7406
   O26    O     0.2116    0.7500    0.6913
    T1    Si    0.4214    0.0711    0.6898
    T2    Si    0.3259    0.0336    0.8500
    T3    Si    0.2792    0.0536    0.0655
    T4    Si    0.1246    0.0514    0.0481
    T5    Si    0.0721    0.0360    0.8233
    T6    Si    0.2034    0.0687    0.7197
    T7    Si    0.4195    0.8274    0.6805
    T8    Si    0.3152    0.8765    0.8361
    T9    Si    0.2733    0.8278    0.0402
   T10    Si    0.1185    0.8279    0.0183
   T11    Si    0.0657    0.8794    0.8087
   T12    Si    0.1947    0.8288    0.7092

