data_TER

#**************************************************************************
#
# 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                   9.8070(0)
_cell_length_b                  23.6460(0)
_cell_length_c                  20.2420(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     0.6342    0.3607    0.3450
    O2    O     0.8659    0.3049    0.3430
    O3    O     0.8659    0.4162    0.3430
    O4    O     0.7931    0.3608    0.4497
    O5    O     0.6340    0.6391    0.4456
    O6    O     0.8658    0.5830    0.4436
    O7    O     0.8659    0.6941    0.4430
    O8    O     0.0000    0.4702    0.2500
    O9    O     0.0000    0.5097    0.3708
   O10    O     0.0000    0.5000    0.5000
   O11    O     0.0000    0.7670    0.3700
   O12    O     0.0000    0.7771    0.4995
   O13    O     0.0000    0.2508    0.2500
   O14    O     0.0000    0.2116    0.3712
   O15    O     0.0000    0.8086    0.2500
    T1    Si    0.7899    0.3606    0.3703
    T2    Si    0.7898    0.6387    0.4708
    T3    Si    0.0000    0.4529    0.3269
    T4    Si    0.0000    0.5440    0.4395
    T5    Si    0.0000    0.7332    0.4390
    T6    Si    0.0000    0.2682    0.3269
    T7    Si    0.0000    0.1783    0.4405
    T8    Si    0.0000    0.8245    0.3273

