data_RUT

#**************************************************************************
#
# 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                  13.2240(0)
_cell_length_b                  13.2860(0)
_cell_length_c                  12.4540(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               114.8420(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-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     0.1619    0.1440    0.0040
    O2    O     0.3031    0.0000    0.1171
    O3    O     0.3765    0.1822    0.1081
    O4    O     0.2654    0.1475    0.2364
    O5    O     0.3386    0.0000    0.3906
    O6    O     0.3908    0.1870    0.4606
    O7    O     0.1851    0.1232    0.3953
    O8    O     0.0182    0.1685    0.1935
    O9    O     0.0144    0.0000    0.3022
   O10    O     0.9905    0.1733    0.3906
   O11    O     0.0000    0.2609    0.0000
    T1    Si    0.2766    0.1183    0.1164
    T2    Si    0.2951    0.1147    0.3708
    T3    Si    0.0520    0.1163    0.3206
    T4    Si    0.9328    0.2228    0.0743
    T5    Si    0.0000    0.2432    0.5000

