data_SFW

#**************************************************************************
#
# 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    13.68061
_cell_length_b    13.68061
_cell_length_c    44.16007
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000

_symmetry_space_group_name_H-M     'R -3 2/m'
_symmetry_Int_Tables_number         166
_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,X-Y,Z
-X+Y,Y,Z
-X,-Y,-Z
Y,-X+Y,-Z
X-Y,X,-Z
Y,X,-Z
-X,-X+Y,-Z
X-Y,-Y,-Z
X+1/3,Y+2/3,Z+2/3
-Y+1/3,X-Y+2/3,Z+2/3
-X+Y+1/3,-X+2/3,Z+2/3
-Y+1/3,-X+2/3,Z+2/3
X+1/3,X-Y+2/3,Z+2/3
-X+Y+1/3,Y+2/3,Z+2/3
-X+1/3,-Y+2/3,-Z+2/3
Y+1/3,-X+Y+2/3,-Z+2/3
X-Y+1/3,X+2/3,-Z+2/3
Y+1/3,X+2/3,-Z+2/3
-X+1/3,-X+Y+2/3,-Z+2/3
X-Y+1/3,-Y+2/3,-Z+2/3
X+2/3,Y+1/3,Z+1/3
-Y+2/3,X-Y+1/3,Z+1/3
-X+Y+2/3,-X+1/3,Z+1/3
-Y+2/3,-X+1/3,Z+1/3
X+2/3,X-Y+1/3,Z+1/3
-X+Y+2/3,Y+1/3,Z+1/3
-X+2/3,-Y+1/3,-Z+1/3
Y+2/3,-X+Y+1/3,-Z+1/3
X-Y+2/3,X+1/3,-Z+1/3
Y+2/3,X+1/3,-Z+1/3
-X+2/3,-X+Y+1/3,-Z+1/3
X-Y+2/3,-Y+1/3,-Z+1/3

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si  0.99969   0.22528   0.25735 
T2   Si  0.99972   0.22597   0.18682 
T3   Si  0.99965   0.22571   0.03506 
O1   O   0.00003   0.25545   0.22211 
O2   O   0.12110   0.24220   0.26651 
O3   O   0.90374   0.09626   0.26333 
O4   O   0.97422   0.30796   0.27755 
O5   O   0.90191   0.09809   0.18042 
O6   O   0.97795   0.31128   0.16667 
O7   O   0.12008   0.24016   0.17774 
O8   O   0.00000   0.25796   0.00000 
O9   O   0.12095   0.24190   0.04398 
O10  O   0.90353   0.09647   0.04064 
