data_PAU

#**************************************************************************
#
# 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                  34.8380(0)
_cell_length_b                  34.8380(0)
_cell_length_c                  34.8380(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     'I m 3 m'
_symmetry_Int_Tables_number         229
_symmetry_cell_setting             cubic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.3064    0.2386    0.1427
    O2    O     0.3024    0.2146    0.0713
    O3    O     0.3574    0.2619    0.0920
    O4    O     0.2863    0.2863    0.0878
    O5    O     0.5000    0.1200    0.0512
    O6    O     0.4464    0.0705    0.0705
    O7    O     0.4497    0.0968    0.0000
    O8    O     0.4280    0.1422    0.0562
    O9    O     0.3570    0.1670    0.0499
   O10    O     0.4092    0.1889    0.0000
   O11    O     0.4120    0.2143    0.0711
   O12    O     0.2857    0.1428    0.0558
   O13    O     0.3052    0.1898    0.0000
   O14    O     0.2142    0.1189    0.0509
   O15    O     0.2651    0.0963    0.0000
   O16    O     0.2689    0.0708    0.0708
   O17    O     0.1632    0.0966    0.0000
   O18    O     0.1595    0.0708    0.0708
   O19    O     0.1429    0.1429    0.0560
   O20    O     0.3022    0.2140    0.2140
    T1    Si    0.3131    0.2503    0.0985
    T2    Si    0.4561    0.1075    0.0445
    T3    Si    0.4015    0.1781    0.0443
    T4    Si    0.3126    0.1785    0.0442
    T5    Si    0.2585    0.1072    0.0444
    T6    Si    0.1700    0.1073    0.0444
    T7    Si    0.3129    0.2500    0.1871
    T8    Si    0.4016    0.2500    0.0984

