data_CIT-13_C

#***********************************************************************************************
#
# 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                  10.457830
_cell_length_b                  27.760670
_cell_length_c                  27.202260
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_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,1/2+z'
'-x,+y,1/2-z'
'+x,-y,-z'
'-x,-y,-z'
'+x,+y,1/2-z'
'+x,-y,1/2+z'
'-x,+y,+z'
'1/2+x,1/2+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,-z'
'1/2-x,1/2-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,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1    O      0.12625    0.25065    0.09415
 O2    O      0.23378    0.16687    0.08547
 O3    O      0.37415    0.24609    0.07273
 O4    O      0.289      0.21969    0.16026
 O5    O      0.37444    0.99011    0.08437
 O6    O      0.27519    0.07463    0.07049
 O7    O      0.12474    0.00032    0.08474
 O8    O      0.26726    0.03607    0.1581
 O9    O      0.12552    0.1232     0.01052
 O10   O      0.37391    0.13958    0.01168
 O11   O      0.32912    0.12562    0.17655
 O12   O      0.28592    0.18442    0.25
 O13   O      0.5        0.19073    0.20167
 O14   O      0.5        0.05713    0.18738
 O15   O      0.30977    0.06407    0.25
 O16   O      0.0        0.32397    0.06179
 O17   O      0.0        0.24324    0.00989
 O18   O      0.0        0.41784    0.04865
 O19   O      0.0        0.5        0.0
 O20   O      0.0        0.07679    0.55749
 O21   O      0.0        0.0        0.5
 O22   O      0.0        0.17333    0.55528
 Si1   Si     0.25782    0.22171    0.1023
 Si2   Si     0.25822    0.02487    0.10008
 Si3   Si     0.25124    0.12576    0.04436
 Si4   Si     0.34967    0.17974    0.19624
 Si5   Si     0.35099    0.07054    0.19332
 Si6   Si     0.0        0.26601    0.06424
 Si7   Si     0.0        0.4756     0.05353
 Si8   Si     0.0        0.01875    0.55592
 Si9   Si     0.0        0.23095    0.54794
 Si10  Si     0.0        0.36642    0.02148
 Si11  Si     0.0        0.12433    0.5236

