data_UOV

#**************************************************************************
#
# 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    12.71775
_cell_length_b    21.98932
_cell_length_c    38.76387
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume ??
_symmetry_space_group_name_H-M     'A m m 2'
_symmetry_Int_Tables_number         38
_symmetry_cell_setting             orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,Z
-X,Y,Z
X,-Y,Z
X,Y+1/2,Z+1/2
-X,-Y+1/2,Z+1/2
-X,Y+1/2,Z+1/2
X,-Y+1/2,Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1     Si   0.19001    0.35523    0.83960 
T2     Si   0.19102    0.35623    0.96737 
T3     Si   0.37979    0.43039    0.86324 
T4     Si   0.12371    0.27744    0.90330 
T5     Si   0.12285    0.26918    0.78151 
T6     Si   0.37977    0.43070    0.94355 
T7     Si   0.11908    0.26648    0.02272 
T8     Si   0.11973    0.14307    0.92637 
T9     Si   0.19547    0.13640    0.79779 
T10    Si   0.12295    0.26494    0.70006 
T11    Si   0.19764    0.13707    0.00060 
T12    Si   0.11961    0.26052    0.10436 
T13    Si   0.12221    0.06862    0.86091 
T14    Si   0.38016    0.06827    0.76241 
T15    Si   0.19531    0.15260    0.66077 
T16    Si   0.19086    0.35282    0.64129 
T17    Si   0.37886    0.06903    0.03879 
T18    Si   0.38016    0.06883    0.68099 
T19    Si   0.37926    0.42986    0.61861 
T20    Si   0.00000    0.42746    0.86681 
T21    Si   0.00000    0.42757    0.94192 
T22    Si   0.00000    0.06933    0.76258 
T23    Si   0.00000    0.07307    0.03564 
T24    Si   0.00000    0.06931    0.67963 
T25    Si   0.00000    0.42694    0.61374 
O1     O    0.17169    0.32645    0.80187 
O2     O    0.10350    0.40757    0.84579 
O3     O    0.30524    0.38544    0.84140 
O4     O    0.17753    0.30359    0.86875 
O5     O    0.30648    0.38616    0.96608 
O6     O    0.10363    0.40865    0.96315 
O7     O    0.17449    0.32354    0.00413 
O8     O    0.17861    0.30783    0.93652 
O9     O    0.34405    0.50000    0.85782 
O10    O    0.50000    0.42252    0.85095 
O11    O    0.37076    0.41266    0.90343 
O12    O    0.14166    0.20503    0.90546 
O13    O    0.00000    0.29268    0.90321 
O14    O    0.18342    0.20898    0.79429 
O15    O    0.13742    0.27839    0.74061 
O16    O    0.00000    0.26308    0.79079 
O17    O    0.50000    0.42395    0.95597 
O18    O    0.34209    0.50000    0.94878 
O19    O    0.11876    0.27630    0.06384 
O20    O    0.00000    0.25958    0.00917 
O21    O    0.18483    0.20598    0.01390 
O22    O    0.13670    0.08592    0.90099 
O23    O    0.00000    0.14317    0.93989 
O24    O    0.19702    0.13692    0.95907 
O25    O    0.18807    0.11572    0.83756 
O26    O    0.10366    0.10367    0.77614 
O27    O    0.30847    0.11652    0.78289 
O28    O    0.18592    0.20365    0.69039 
O29    O    0.16968    0.32088    0.67803 
O30    O    0.00000    0.25645    0.69143 
O31    O    0.30903    0.11220    0.01435 
O32    O    0.10334    0.09608    0.01555 
O33    O    0.18174    0.19793    0.11146 
O34    O    0.00000    0.25554    0.11776 
O35    O    0.18012    0.31486    0.12389 
O36    O    0.00000    0.07347    0.85050 
O37    O    0.16204    0.00000    0.85450 
O38    O    0.50000    0.07434    0.77537 
O39    O    0.37463    0.08245    0.72174 
O40    O    0.33959    0.00000    0.76946 
O41    O    0.30659    0.11776    0.66170 
O42    O    0.10341    0.10300    0.66538 
O43    O    0.30428    0.38541    0.64069 
O44    O    0.10289    0.40395    0.63411 
O45    O    0.33878    0.00000    0.03444 
O46    O    0.50000    0.07352    0.02706 
O47    O    0.36774    0.08874    0.07860 
O48    O    0.34277    0.00000    0.67370 
O49    O    0.50000    0.07674    0.66827 
O50    O    0.50000    0.42099    0.63016 
O51    O    0.34618    0.50000    0.62375 
O52    O    0.00000    0.50000    0.87191 
O53    O    0.00000    0.39604    0.90438 
O54    O    0.00000    0.50000    0.93637 
O55    O    0.00000    0.00000    0.77595 
O56    O    0.00000    0.07010    0.72109 
O57    O    0.00000    0.00000    0.03638 
O58    O    0.00000    0.09814    0.07469 
O59    O    0.00000    0.00000    0.66622 
O60  O    0.00000    0.50000    0.61300 
