data_CAS

#**************************************************************************
#
# 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                   5.2560(0)
_cell_length_b                  14.1320(0)
_cell_length_c                  17.2270(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     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

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,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,+y,1/2-z'
'1/2+x,1/2+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     0.0000    0.1730    0.1159
    O2    O     0.2500    0.2500    0.0000
    O3    O     0.0000    0.3576    0.0981
    O4    O     0.7500    0.0131    0.1318
    O5    O     0.0000    0.0851    0.2500
    O6    O     0.5000    0.0000    0.0000
    T1    Si    0.0000    0.2576    0.0534
    T2    Si    0.0000    0.0709    0.1574
    T3    Si    0.5000    0.9711    0.0903

