data_CIT-13_B

#***********************************************************************************************
#
# CIF taken from the IZA-SC Database of Disordered Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, H. Gies und B. Marler
# 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                  27.045441
_cell_length_b                  13.682000
_cell_length_c                  10.290840
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_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'
'1/2+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'
'1/2+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'
'1/2+x,1/2-y,1/2+z'
'1/2-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
 O1    O     0.18355    0.09790    0.0
 O2    O     0.25855    0.22119    0.0
 O3    O     0.17755    0.26494    0.12739
 O4    O     0.16016    0.22316    0.37276
 O5    O     0.21220    0.09579    0.5    
 O7    O     0.16985    0.40391    0.30595
 O8    O     0.21895    0.5        0.12748
 O9    O     0.24980    0.5        0.37128
 O10   O     0.09123    0.31282    0.23005
 O11   O     0.0        0.37516    0.19922
 O12   O     0.06028    0.36501    0.0    
 O13   O     0.07333    0.5        0.17879
 Si1   Si    0.21654    0.0        0.0    
 Si2   Si    0.19916    0.21166    0.0    
 Si3   Si    0.14949    0.29960    0.25721
 Si4   Si    0.19400    0.20774    0.5    
 Si5   Si    0.24666    0.0        0.5    
 Si6   Si    0.20229    0.5        0.27745
 Si7   Si    0.05646    0.38877    0.15277

