data_YFI


#**************************************************************************
#
# 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    18.18069
_cell_length_b    31.84059
_cell_length_c    12.64068
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume 7317.504
_symmetry_space_group_name_H-M 'Cmmm'
_symmetry_Int_Tables_number         65
_symmetry_cell_setting             orthorhombic

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


loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1  Si   0.41520   0.23888   0.37865 
Si2  Si   0.14211   0.17636   0.29877 
Si3  Si   0.20750   0.04866   0.12291 
Si4  Si   0.91595   0.11564   0.12379 
Si5  Si   0.30732   0.07069   0.31139 
Si6  Si   0.30144   0.16381   0.37669 
Si7  Si   0.19812   0.04763   0.50000 
Si8  Si   0.08682   0.12386   0.50000 
Si9  Si   0.41209   0.00000   0.37677 
O1   O    0.36574   0.19776   0.64164 
O2   O    0.00000   0.10779   0.15889 
O3   O    0.50000   0.00000   0.36386 
O4   O    0.09302   0.24651   0.50000 
O5   O    0.50000   0.22805   0.35414 
O6   O    0.88199   0.15437   0.18949 
O7   O    0.24705   0.05498   0.39571 
O8   O    0.23040   0.17693   0.69182 
O9   O    0.61004   0.00000   0.50000 
O10  O    0.19555   0.00000   0.84714 
O11  O    0.91371   0.12734   0.00000 
O12  O    0.77046   0.05259   0.00000 
O13  O    0.11162   0.22382   0.30178 
O14  O    0.86748   0.07416   0.14465 
O15  O    0.27979   0.16181   0.50000 
O16  O    0.62101   0.04119   0.32009 
O17  O    0.72722   0.06779   0.19434 
O18  O    0.67021   0.11847   0.33769 
O19  O    0.10781   0.15033   0.39599 
O20  O    0.16825   0.00000   0.50000 
O21  O    0.87026   0.07967   0.50000 
O22  O    0.00000   0.11423   0.50000 
