data_ITV

#**************************************************************************
#
# 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                  26.3100(0)
_cell_length_b                  26.3100(0)
_cell_length_c                  26.3100(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     'P 41 3 2'
_symmetry_Int_Tables_number         213
_symmetry_cell_setting             cubic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+z,+x,+y'
'+y,+z,+x'
'1/4-y,3/4+x,1/4+z'
'1/4-x,3/4+z,1/4+y'
'1/4-z,3/4+y,1/4+x'
'1/2+x,1/2-y,-z'
'1/2+z,1/2-x,-y'
'1/2+y,1/2-z,-x'
'3/4-y,3/4-x,3/4-z'
'3/4-x,3/4-z,3/4-y'
'3/4-z,3/4-y,3/4-x'
'-x,1/2+y,1/2-z'
'-z,1/2+x,1/2-y'
'-y,1/2+z,1/2-x'
'3/4+y,1/4+x,1/4-z'
'3/4+x,1/4+z,1/4-y'
'3/4+z,1/4+y,1/4-x'
'1/2-x,-y,1/2+z'
'1/2-z,-x,1/2+y'
'1/2-y,-z,1/2+x'
'1/4+y,1/4-x,3/4+z'
'1/4+x,1/4-z,3/4+y'
'1/4+z,1/4-y,3/4+x'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O 	0.0188    0.2026    0.0105
    O2    O 	0.0304    0.1734    0.1055
    O3    O 	0.0430    0.1073    0.0316
    O4    O 	0.1095    0.1808    0.0453
    O5    O 	0.1861    0.1673    0.1080
    O6    O 	0.2023    0.2001    0.0149
    O7    O 	0.2305    0.2954    0.0267
    O8    O 	0.2943    0.2212    0.0474
    O9    O 	0.2090    0.3896    0.0530
   O10    O 	0.1378    0.3194    0.0553
   O11    O 	0.2117    0.3183    0.1223
   O12    O 	0.0660    0.3160    0.1250
   O13    O 	0.0671    0.3899    0.0580
   O14    O 	0.0441    0.4838    0.0336
   O15    O 	0.1382    0.4602    0.0556
   O16    O 	0.2097    0.4597    0.1250
   O17    O 	0.2010    0.2010    0.2010
   O18    O 	0.0110    0.0110    0.0110
   O19    O 	0.2344    0.4870    0.0282
    T1    Si	0.0502    0.1658    0.0480
    T2    Si	0.1679    0.1633    0.0497
    T3    Si	0.2490    0.2394    0.0105
    T4    Si	0.1973    0.3306    0.0641
    T5    Si	0.0787    0.3305    0.0669
    T6    Si	0.0796    0.4487    0.0690
    T7    Si	0.1973    0.4482    0.0662
    T8    Si	0.0490    0.0490    0.0490
    T9    Si	0.1657    0.1657    0.1657
   T10    Si	0.2362    0.2362    0.2362

