data_ITG

#**************************************************************************
#
# 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                  12.7411(0)
_cell_length_b                  12.6989(0)
_cell_length_c                  20.9991(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                96.2900(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 1 2/m 1'
_symmetry_Int_Tables_number         10
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,+y,-z'
'-x,-y,-z'
'+x,-y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    T1    Si   0.6467	 0.1207    0.2371
    T2    Si   0.7955	 0.1207    0.3651
    T3    Si   0.9866	 0.1212    0.2903
    T4    Si   0.8387	 0.1211    0.1623
    T5    Si   0.1183	 0.3788    0.0621
    T6    Si   0.2697	 0.3789    0.1872
    T7    Si   0.1459	 0.3059    0.2976
    T8    Si   0.2866	 0.3801    0.4179
    T9    Si   0.5118	 0.3799    0.3812
   T10    Si   0.7332	 0.3079    0.4439
   T11    Si   0.4953	 0.3082    0.2398
   T12    Si   0.8956	 0.3071    0.0784
   T13    Si   0.7900	 0.5000    0.3646
   T14    Si   0.9914	 0.5000    0.2849
   T15    Si   0.8474	 0.5000    0.1620
   T16    Si   0.6459	 0.5000    0.2416
    O1    O    0.0219	 0.3200    0.0908
    O2    O    0.0875	 0.5000    0.0473
    O3    O    0.2225	 0.3738    0.1129
    O4    O    0.2801	 0.5000    0.2097
    O5    O    0.3841	 0.3237    0.1964
    O6    O    0.1911	 0.3175    0.2293
    O7    O    0.0916	 0.1921    0.3025
    O8    O    0.0598	 0.3964    0.3051
    O9    O    0.2413	 0.3173    0.3541
   O10    O    0.2474	 0.3236    0.4797
   O11    O    0.2453	 0.5000    0.4137
   O12    O    0.4137	 0.3794    0.4235
   O13    O    0.4786	 0.3203    0.3144
   O14    O    0.5442	 0.5000    0.3682
   O15    O    0.6092	 0.3187    0.4201
   O16    O    0.7743	 0.1933    0.4253
   O17    O    0.7971	 0.3966    0.4092
   O18    O    0.6811	 0.5000    0.3177
   O19    O    0.8873	 0.5000    0.3219
   O20    O    0.9564	 0.5000    0.2089
   O21    O    0.8402	 0.3965    0.1176
   O22    O    0.7501	 0.5000    0.2047
   O23    O    0.5772	 0.3966    0.2213
   O24    O    0.5429	 0.1938    0.2266
   O25    O    0.6145	 0.0000    0.2217
   O26    O    0.7321	 0.1579    0.1905
   O27    O    0.6969	 0.1302    0.3106
   O28    O    0.8092	 0.0000    0.3879
   O29    O    0.9014	 0.1594    0.3367
   O30    O    0.9373	 0.1324    0.2168
   O31    O    0.8272	 0.0000    0.1399
   O32    O    0.8601	 0.1931    0.1019
   O33    O    0.8583	 0.3209    0.0031
   O34    O    0.0168	 0.0000    0.3055

