data_TOL

#**************************************************************************
#
# 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                  12.2790(0)
_cell_length_b                  12.2790(0)
_cell_length_c                  30.8690(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 -3 m 1'
_symmetry_Int_Tables_number         164
_symmetry_cell_setting             trigonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6902    0.9956    0.6242
    O2    O     0.8875    0.1125    0.6753
    O3    O     0.6590    0.0214    0.7070
    O4    O     0.7377    0.8689    0.6827
    O5    O     0.4012    0.2006    0.7618
    O6    O     0.5562    0.1124    0.7604
    O7    O     0.3267    0.9758    0.7913
    O8    O     0.2708    0.1354    0.8256
    O9    O     0.1062    0.2125    0.8288
   O10    O     0.3117    0.3229    0.8765
   O11    O     0.4465    0.2233    0.9028
   O12    O     0.5335    0.0671    0.9108
   O13    O     0.3469    0.0402    0.9598
   O14    O     0.2337    0.1168    0.0139
   O15    O     0.4598    0.2299    0.4073
   O16    O     0.5290    0.0581    0.4081
   O17    O     0.3475    0.0357    0.4595
   O18    O     0.8816    0.1184    0.5123
    T1    Si    0.7440    0.0001    0.6721
    T2    Si    0.4118    0.0765    0.7548
    T3    Si    0.2534    0.2561    0.8307
    T4    Si    0.4098    0.0801    0.9125
    T5    Si    0.4124    0.0823    0.4127
    T6    Si    0.7467    0.0000    0.5000
    T7    Si    0.2509    0.2509    0.0000

