data_EWS

#**************************************************************************
#
# 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    19.40829
_cell_length_b    15.90107
_cell_length_c    17.97626
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number         64
_symmetry_cell_setting             orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
X,-Y+1/2,Z+1/2
X,Y+1/2,-Z+1/2
-X,-Y,-Z
-X,Y,Z
-X,Y+1/2,-Z+1/2
-X,-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,Z+1/2
X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,Z
-X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1,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   0.41844   0.15054   0.43031 
Si2  Si   0.23021   0.07684   0.60269 
Si3  Si   0.17438   0.20892   0.50064 
Si4  Si   0.19417   0.10881   0.35644 
Si5  Si   0.33527   0.17480   0.29347 
Si6  Si   0.25000   0.32638   0.25000 
Si7  Si   0.34272   0.00000   0.50000 
O1   O    0.40322   0.17517   0.34491 
O2   O    0.38135   0.21834   0.48346 
O3   O    0.39012   0.05709   0.44659 
O4   O    0.50000   0.15309   0.44588 
O5   O    0.29419   0.93761   0.45282 
O6   O    0.17468   0.13978   0.56615 
O7   O    0.19276   0.98853   0.61912 
O8   O    0.26193   0.11496   0.67822 
O9   O    0.18363   0.26838   0.23407 
O10  O    0.16034   0.16512   0.42130 
O11  O    0.25000   0.25000   0.50000 
O12  O    0.15190   0.11856   0.27977 
O13  O    0.27257   0.13736   0.34182 
