data_AVE

#**************************************************************************
#
# 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    12.88003
_cell_length_b    12.88003
_cell_length_c    60.60988
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000
_cell_volume 8707.78

_symmetry_space_group_name_H-M 'R -3 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
Si1   Si   0.23794   0.23838   0.02547 
Si2   Si   0.42679   0.33432   0.93691 
Si3   Si   0.42860   0.33652   0.10365 
Si4   Si   0.42782   0.33376   0.85878 
O1   O    0.09870   0.19740   0.02896 
O2   O    0.31927   0.35346   0.04069 
O3   O    0.27354   0.27354   0.00000 
O4   O    0.26032   0.13016   0.03215 
O5   O    0.37034   0.37450   0.91728 
O6   O    0.56530   0.43470   0.94036 
O7   O    0.41734   0.20867   0.93048 
O8   O    0.57051   0.42949   0.10519 
O9   O    0.40422   0.20211   0.10064 
O10  O    0.36441   0.34474   0.12584 
O11  O    0.56644   0.43356   0.86236 
O12  O    0.40768   0.20384   0.86533 
O13  O    0.39185   0.33333   0.83333 
