data_EMT

#**************************************************************************
#
# 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                  17.2150(0)
_cell_length_b                  17.2150(0)
_cell_length_c                  28.0820(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number         194
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,1/2-z'
'-y,+x-y,1/2-z'
'-x+y,-x,1/2-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+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     0.0574    0.5287    0.0931
    O2    O     0.0706    0.4310    0.1611
    O3    O     0.9303    0.3610    0.1044
    O4    O     0.0882    0.3978    0.0716
    O5    O     0.0000    0.2914    0.0000
    O6    O     0.1300    0.4560    0.9836
    O7    O     0.1678    0.3356    0.0162
    O8    O     0.2368    0.4736    0.9124
    O9    O     0.1861    0.5931    0.9251
   O10    O     0.1868    0.5934    0.1905
   O11    O     0.2361    0.4723    0.1810
   O12    O     0.1264    0.4576    0.2500
    T1    Si    0.0366    0.4296    0.1075
    T2    Si    0.0964    0.3701    0.0179
    T3    Si    0.1556    0.4884    0.9292
    T4    Si    0.1550    0.4885    0.1957

