data_ANO

#**************************************************************************
#
# 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    12.88412
_cell_length_b    12.88412
_cell_length_c    40.36133
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000
_cell_volume 5802.37

_symmetry_space_group_name_H-M  'P 63/mmc'
_symmetry_Int_Tables_number      194
_symmetry_cell_setting           hexagonal

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+1/2
Y,-X+Y,Z+1/2
X-Y,X,Z+1/2
Y,X,Z+1/2
-X,-X+Y,Z+1/2
X-Y,-Y,Z+1/2
-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+1/2
-Y,X-Y,-Z+1/2
-X+Y,-X,-Z+1/2
-Y,-X,-Z+1/2
X,X-Y,-Z+1/2
-X+Y,Y,-Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si   0.23919   0.00043   0.03821 
T2   Si   0.42545   0.09531   0.09461 
T3   Si  -0.00089   0.23978   0.15542 
T4   Si   0.09517   0.42877   0.21179 
O1   O    0.12946   0.87054   0.04805 
O2   O    0.35288   0.03109   0.06131 
O3   O    0.20036   0.10018   0.04358 
O4   O    0.27473   0.00000   0.00000 
O5   O    0.47432   0.23716   0.09230 
O6   O    0.33776   0.04123   0.12608 
O7   O    0.53549   0.07098   0.09906 
O8   O    0.89866   0.10134   0.16060 
O9   O    0.01465   0.31292   0.18914 
O10  O    0.12451   0.24902   0.14562 
O11  O    0.23450   0.46900   0.20739 
O12  O    0.05714   0.39572   0.25000 
O13  O    0.07432   0.53716   0.20084 
