data_TSC

#**************************************************************************
#
# 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                  30.7420(0)
_cell_length_b                  30.7420(0)
_cell_length_c                  30.7420(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     'F m 3 m'
_symmetry_Int_Tables_number         225
_symmetry_cell_setting             cubic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.0691    0.1508    0.2334
    O2    O     0.2112    0.2112    0.1253
    O3    O     0.2092    0.2092    0.4058
    O4    O     0.1487    0.1487    0.2647
    O5    O     0.1489    0.1489    0.0558
    O6    O     0.0773    0.0773    0.1904
    O7    O     0.1116    0.2019    0.0000
    T1    Si    0.1093    0.1799    0.2501
    T2    Si    0.0506    0.1222    0.1936

