data_ETL

#**************************************************************************
#
# 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.
#
#**************************************************************************

_chemical_name_mineral ??
_cell_length_a     7.54628
_cell_length_b    29.16305
_cell_length_c    18.12743
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1  Si   0.70566   0.45387   0.16449 
Si2  Si   0.79491   0.26306   0.08402 
Si3  Si   0.70544   0.36612   0.06419 
Si4  Si   0.50000   0.11769   0.05728 
Si5  Si   0.50000   0.20503   0.16255 
Si6  Si   0.50000   0.01297   0.08611 
O1   O    0.75864   0.31682   0.09740 
O2   O    0.17458   0.49222   0.12462 
O3   O    0.67410   0.23354   0.13969 
O4   O    0.67454   0.12305   0.00707 
O5   O    0.73799   0.40491   0.12584 
O6   O    0.50000   0.06786   0.09552 
O7   O    0.50000   0.15647   0.12038 
O8   O    0.00000   0.25195   0.10067 
O9   O    0.50000   0.46790   0.15806 
O10  O    0.50000   0.36577   0.04037 
O11  O    0.50000   0.19581   0.25000 
O12  O    0.76163   0.45060   0.25000 
O13  O    0.75000   0.25000   0.00000 
O14  O    0.50000   0.00000   0.00000 
