data_SIV

#**************************************************************************
#
# 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                   9.8770(250)
_cell_length_b                  14.0750(170)
_cell_length_c                  28.1310(120)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(700)
_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,+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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.1780    0.0726    0.4144
    O2    O     0.1982    0.2414    0.3752
    O3    O     0.0000    0.1271    0.3503
    O4    O     0.2492    0.0887    0.3246
    O5    O     0.6798    0.9098    0.3356
    O6    O     0.6937    0.9837    0.2500
    O7    O     0.5000    0.0365    0.3084
    O8    O     0.0000    0.9466    0.4441
    O9    O     0.7502    0.8941    0.4254
   O10    O     0.8003    0.0000    0.5000
   O11    O     0.5000    0.8567    0.3994
    T1    Si    0.1564    0.1323    0.3662
    T2    Si    0.6561    0.0046    0.3047
    T3    Si    0.8435    0.9784    0.4459
    T4    Si    0.3434    0.8506    0.3839

