data_HEU

#**************************************************************************
#
# 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                  17.5230(0)
_cell_length_b                  17.6440(0)
_cell_length_c                   7.4010(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               116.1040(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting             monoclinic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.0830    0.1625    0.0651
    O2    O     0.2354    0.1039    0.2626
    O3    O     0.1875    0.1572    0.8968
    O4    O     0.2176    0.2507    0.1974
    O5    O     0.1245    0.3665    0.4113
    O6    O     0.1969    0.5000    0.4560
    O7    O     0.2697    0.3799    0.3898
    O8    O     0.1212    0.2303    0.5521
    O9    O     0.0000    0.3280    0.5000
   O10    O     0.0099    0.2678    0.1866
    T1    Si    0.1809    0.1686    0.1054
    T2    Si    0.2140    0.4107    0.4988
    T3    Si    0.2053    0.1893    0.7155
    T4    Si    0.0641    0.2981    0.4128
    T5    Si    0.0000    0.2151    0.0000

