data_-ITR

#**************************************************************************
#
# 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                  11.6730(0)
_cell_length_b                  21.9690(0)
_cell_length_c                  25.1700(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_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'
'1/2+x,1/2+y,+z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,+y,1/2-z'
'1/2+x,1/2+y,1/2-z'
'+x,-y,1/2+z'
'1/2+x,1/2-y,1/2+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     0.3058    0.1201    0.1980
    O2    O     0.1127    0.0769    0.1590
    O3    O     0.2821    0.1125    0.0956
    O4    O     0.1617    0.1929    0.1503
    O5    O     0.2898    0.1130    0.5977
    O6    O     0.3054    0.0780    0.6976
    O7    O     0.1121    0.1208    0.6598
    O8    O     0.2859    0.1945    0.6748
    O9    O     0.1503    0.2295    0.2500
   O10    O     0.0000    0.2688    0.1802
   O11    O     0.0000    0.4096    0.5706
   O12    O     0.1476    0.4994    0.5799
   O13    O     0.1648    0.4235    0.5000
   O14    O     0.0000    0.4110    0.0699
   O15    O     0.0000    0.3847    0.7500
   O16    O     0.1378    0.4795    0.7500
   O17    O     0.0000    0.4257    0.2500
   O18    O     0.0000    0.9789    0.1861
   O19    O     0.0000    0.0735    0.2500
   O20    O     0.0000    0.1159    0.7500
    T1    Si    0.2146    0.1253    0.1502
    T2    Si    0.2494    0.1267    0.6576
    T3    Si    0.1315    0.2491    0.1890
    T4    Si    0.1314    0.4295    0.5618
    T5    Si    0.1315    0.4309    0.0617
    T6    Si    0.1317    0.4064    0.7500
    T7    Si    0.1317    0.4474    0.2500
    T8    Si    0.0000    0.0521    0.1888
    T9    Si    0.0000    0.0942    0.6889

