data_ATV

#**************************************************************************
#
# 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                   8.5790(0)
_cell_length_b                  15.3110(0)
_cell_length_c                   9.6610(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 m a'
_symmetry_Int_Tables_number         67
_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,1/2-y,+z'
'1/2+x,-y,+z'
'-x,1/2-y,+z'
'1/2-x,-y,+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,1/2+y,-z'
'1/2-x,+y,-z'
'+x,1/2+y,-z'
'1/2+x,+y,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.2500    0.1251    0.5000
    O2    O     0.2498    0.1642    0.2351
    O3    O     0.2500    0.0000    0.3133
    O4    O     0.0000    0.0963    0.3498
    O5    O     0.5000    0.2500    0.1572
    O6    O     0.2500    0.2500    0.0000
    T1    Si    0.1874    0.0963    0.3497
    T2    Si    0.3126    0.2500    0.1568

