data_CIT-13_A

#***********************************************************************************************
#
# 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                  27.218760
_cell_length_b                  13.954680
_cell_length_c                  10.527820
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'C m m m'
_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'
'1/2+x,1/2+y,+z'
'1/2-x,1/2-y,+z'
'1/2-x,1/2+y,-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2-y,-z'
'1/2+x,1/2+y,-z'
'1/2+x,1/2-y,+z'
'1/2-x,1/2+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1     O      0.19332   0.09478   0.0
 O2     O      0.25      0.25      0.0
 O3     O      0.16610   0.24567   0.12516
 O4     O      0.16434   0.24565   0.37622
 O5     O      0.19288   0.09555   0.5    
 O6     O      0.25      0.25      0.5    
 O7     O      0.17186   0.40599   0.25199
 O8     O      0.23915   0.5       0.12491
 O9     O      0.24018   0.5       0.37505
 O10    O      0.08906   0.31916   0.23677
 O11    O      0.0       0.37097   0.17445
 O12    O      0.06902   0.36757   0.0    
 O13    O      0.07024   0.5       0.17750
 Si1    Si     0.14732   0.30120   0.24988
 Si2    Si     0.05737   0.38966   0.14712
 Si3    Si     0.19438   0.21105   0.5    
 Si4    Si     0.19464   0.21013   0.0    
 Si5    Si     0.20586   0.5       0.25092
 Si6    Si     0.22593   0.0       0.5
 Si7    Si     0.22695   0.0       0.0

